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Intrinsic edge asymmetry in narrow zigzag hexagonal heteroatomic nanoribbons causes their subtle uniform curvature / P. V. Avramov [et al.] // J. Phys. Chem. Lett. - 2012. - Vol. 3, Is. 15. - P. 2003-2008, DOI 10.1021/jz300625t. - Cited References: 42. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and the Molecular Spintronics Group for hospitality and fruitful collaboration. D.G.F. thanks Prof. Kazuo Kitaura for many fruitful discussions and the Next Generation SuperComputing Project, Nanoscience Program and Strategic Programs for Innovative Research (MEXT, Japan) for financial support. This work was partially supported by Russian Ministry of Education and Science (Contract No. 16.552.11.7014) (P.B.S.). . - ISSN 1948-7185

РУБ Chemistry, Physical + Nanoscience & Nanotechnology + Materials Science, Multidisciplinary + Physics, Atomic, Molecular & Chemical + Boron nitride + Density functional theory + Electronic structure + Fluorine + Graphene + Orbital calculations + Quantum chemistry + Silicon carbide
Рубрики:
MOLECULAR-ORBITAL METHOD
   WALLED CARBON NANOTUBES
   GRAPHENE NANORIBBONS
   ELECTRONIC-STRUCTURE
   OPTICAL-TRANSITIONS
   SOLIDS
   BOND
   Aromatic rings
   Conical surfaces
   Finite length
   Fragment molecular orbital methods
   Graphene nanoribbons
   Intrinsic curvature
   Nanoribbons
   Out-of-plane
   Structural stress
Кл.слова (ненормированные):
zigzag nanoribbons -- hexagonal atomic lattices -- fluorine-terminated graphene
Аннотация: The atomic and electronic structure of narrow zigzag nanoribbons with finite length, consisting of graphene terminated by fluorine on one side, hexagonal (h) h-BN, and h-SiC were studied with density functional theory. It is found that the asymmetry of nanoribbon edges causes a uniform curvature of the ribbons due to structural stress in the aromatic ring plane. Narrow graphene nanoribbons terminated with fluorine on one side demonstrate a considerable out-of-plane bend, suggesting that the nanoribbon is a fraction of a conical surface. It is shown that the intrinsic curvature of the narrow nanoribbons destroys the periodicity and results in a systematic cancellation of the dipole moment. The in- and out- of-plane curvature of thin arcs allows their closure in nanorings or cone fragments of giant diameter. Using the fragment molecular orbital method, we optimized the structure of a planar giant arc and a closed ring of h-BN with a diameter of 105 nm.

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Держатели документа:
[Avramov, Pavel V.
Sakai, Seiji
Entani, Shiro
Ohtomo, Manabu
Matsumoto, Yoshihiro
Naramoto, Hiroshi] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
[Avramov, Pavel V.] LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
[Fedorov, Dmitri G.] Natl Inst Adv Ind Sci & Technol, Nanosyst Res Inst, Tsukuba, Ibaraki 3058568, Japan
[Sorokin, Pavel B.] Technol Inst Superhard & Novel Carbon Mat, Troitsk 142190, Moscow Region, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Fedorov, D. G.; Sorokin, P. B.; Sakai, S.; Entani, S.; Ohtomo, M.; Matsumoto, Y.; Naramoto, H.
}
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Possibility of a 2D SiC monolayer formation on Mg(0001) and MgO(111) substrates / A. A. Kuzubov [et al.] // Russ. J. Phys. Chem. A. - 2013. - Vol. 87, Is. 8. - P. 1332-1335, DOI 10.1134/S0036024413080141. - Cited References: 25 . - ISSN 0036-0244

РУБ Chemistry, Physical
Рубрики:
AB-INITIO
   THIN-FILMS
   NANOTUBES
   ENERGY
Кл.слова (ненормированные):
silicon carbide monolayer -- density functional theory
Аннотация: The geometrical characteristics of a 2D SiC monolayer on Mg(0001) and MgO(111) plates regarded as potential materials for growing two-dimensional silicon carbide were studied. The most favorable positions of the atoms of 2D SiC on the substrates were determined. In the 2D SiC/Mg(0001) system, unlike in 2D SiC/MgO(111), the deviation of the carbon atom from the silicon carbide monolayer was insignificant (0.08 ). Consequently, magnesium can be used as a substrate for growing two-dimensional silicon carbide. The use of MgO(111) is not recommended because of a significant distortion of the 2D SiC surface.

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Публикация на русском языке Возможность образования монослоя 2D SIC на подложках Mg(0001) и MgO(111). - [S. l. : s. n.]

Держатели документа:
Siberian Fed Univ, Krasnoyarsk, Russia
Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk, Russia
Siberian State Univ Technol, Krasnoyarsk, Russia

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Eliseeva, N. S.; Krasnov, P. O.; Краснов, Павел Олегович; Tomilin, F. N.; Томилин, Феликс Николаевич; Fedorov, A. S.; Федоров, Александр Семенович; Tolstaya, A. V.
}
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Processing of detonation diamonds with metal-containing high-frequency arc plasma and their properties / G. N. Churilov [et al.] // Fuller. Nanotub. Carbon Nanostruct. - 2012. - Vol. 20, Is. 4/7 SI. - P. 611-615, DOI 10.1080/1536383X.2012.657014. - Cited References: 5. - The work was partially supported by RFBR foundation (project 09-03-00383). . - ISSN 1536-383X

РУБ Chemistry, Physical + Nanoscience & Nanotechnology + Materials Science, Multidisciplinary + Physics, Atomic, Molecular & Chemical

Кл.слова (ненормированные):
Nanodiamond -- nanoparticle -- metal-containing plasma
Аннотация: This paper describes coating of diamond powder with metal by plasma. Arc plasma was generated in double jet high-frequency argon-operated plasmatron with atomized metal inserts. The diamond powder was added to the plasma in a flow of helium. Copper and nickel coated particles of detonation and industrial diamonds were studied by XRD, XPS, SEM methods and electron magnetic resonance. Results of these studies are presented.

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Держатели документа:
[Churilov, G. N.
Osipova, I. V.
Vnukova, N. G.
Glushenko, G. A.
Petrakovskaya, E. A.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Kolonenko, A. L.
Chiganov, A. S.] Krasnoyarsk State Pedag Univ, Krasnoyarsk, Russia
[Tomashevich, Ye. V.
Zhizhaev, A. M.] Russian Acad Sci, Siberian Branch, Inst Chem & Chem Technol, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Churilov, G. N.; Чурилов, Григорий Николаевич; Osipova, I. V.; Осипова, Ирина Владимировна; Vnukova, N. G.; Внукова, Наталья Григорьевна; Glushchenko, G. A.; Глущенко, Гарий Анатольевич; Petrakovskaya, E. A.; Петраковская, Элеонора Анатольевна; Kolonenko, A. L.; Колоненко, Андрей Леонидович; Chiganov, A. S.; Tomashevich, Y. V.; Томашевич, Евгений Владимирович; Zhyzhaev, A. M.; Жижаев, Анатолий Михайлович
}
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Effect of electrode material on impedance spectra of metal-polyethylene structures with carbon nanotubes / N. A. Drokin [et al.] // Phys. Solid State. - 2012. - Vol. 54, Is. 4. - P. 844-848, DOI 10.1134/S1063783412040063. - Cited References: 15. - This study was supported by the Ministry of Education and Science of the Russian Federation within the framework of the Russian Federal Targeted Program "Scientific and Scientific-Pedagogical Human Resources for the Innovative Russia in 2009-2011" and the Presidium of the Russian Academy of Sciences (integration project no. 27.1). . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
SPECTROSCOPY
Аннотация: The effect of an electrode material on electrical properties of a composite material based on super-high-molecular polyethylene (SHMPE) filled with carbon nanotubes has been studied using impedance spectroscopy. Using the method of replacing the sample by an equivalent electric circuit, it has been found that, depending on the electrode material, a blocking barrier with high active resistance and a space charge region adjacent to it arise in the interface region. It has been shown that the barrier height is controlled by surface electronic states of SHMPE and weakly depends on the electron work function of metal electrodes (Bardeen barrier). The characteristic times of electrical relaxation characterizing bulk and interface regions of the composite under study have been determined.

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Публикация на русском языке Влияние материала электродов на импедансные спектры структур металл-полиэтилен с углеродными нанотрубками [Текст] / Н. А. Дрокин [и др.] // Физ. тверд. тела : Физико-технический институт им. А.Ф.Иоффе РАН, 2012. - Т. 54 вып. 4. - С. 791-796

Держатели документа:
[Drokin, N. A.
Glushchenko, G. A.
Osipova, I. V.
Maslennikov, A. N.
Churilov, G. N.] Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
[Drokin, N. A.] Reshetnev Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia
[Kokourov, G. A.] Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Drokin, N. A.; Дрокин, Николай Александрович; Kokourov, G. A.; Glushchenko, G. A.; Глущенко, Гарий Анатольевич; Osipova, I. V.; Осипова, Ирина Владимировна; Maslennikov, A. N.; Масленников, Алексей Николаевич; Churilov, G. N.; Чурилов, Григорий Николаевич
}
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DFT investigation of the influence of ordered vacancies on elastic and magnetic properties of graphene and graphene-like SiC and BN structures / A. S. Fedorov [et al.] // Phys. Status Solidi B. - 2012. - Vol. 249, Is. 12. - P. 2549-2552, DOI 10.1002/pssb.201200105. - Cited References: 32. - The work was supported by The Ministry of education and science of Russia, project 14.B37.21.0163. The authors express their gratitude to the Joint Supercomputer Center, Russian Academy of Sciences, Moscow and the supercomputer center of the Moscow State University (SKIF-MGU) for the possibility of using their computer clusters to perform all calculations. . - ISSN 0370-1972

РУБ Physics, Condensed Matter
Рубрики:
WALLED CARBON NANOTUBES
   INITIO MOLECULAR-DYNAMICS
   AB-INITIO
   DEFECTS
   STATE
   MONOLAYER
   POINTS
Кл.слова (ненормированные):
boron nitride -- carbon silicide -- elastic properties -- graphene -- magnetic properties -- vacancies
Аннотация: Influence of ordered monovacancies on elastic properties of graphene is theoretically investigated by density functional theory (DFT) calculations. Inverse linear dependence of the graphene Young's modulus on the concentration of vacancies has been revealed and migration rate of the vacancies has been calculated as a function of applied strain. It is shown that the migration rate can be controlled by applying various strains or temperatures. The influence of ordered monovacancies on magnetic properties of graphene as well as graphene-like hexagonal carbon silicide (2D-SiC) and the boron nitride (h-BN) structures is investigated. It is established that the presence of vacancies in all systems yields the appearance of local magnetic moment. However, in 2D-SiC structure the magnetic moment occurs only in the case of a Si vacancy. Influence of the distance between vacancies on the ferromagnetic or anti-ferromagnetic ordering for all structures is established. (C) 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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Держатели документа:
[Fedorov, A. S.
Popov, Z. I.
Fedorov, D. A.] RAS, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia
[Eliseeva, N. S.
Serjantova, M. V.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660028, Russia

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Popov, Z. I.; Попов, Захар Иванович; Fedorov, D. A.; Федоров, Дмитрий Александрович; Eliseeva, N. S.; Serjantova, M. V.; Kuzubov, A. A.; Кузубов, Александр Александрович
}
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    Установка для синтеза нанодисперсных веществ на основе углерода (фуллеренов, нанотруб и наночастиц со структурой ядро-оболочка) в потоке углеродно-гелиевой плазмы атмосферного и более высокого давления / Г. Н. Чурилов [и др.] // IV Всероссийская молодёжная конференция "Функциональные наноматериалы" : сб. материалов. - М. : ИМЕТ РАН, 2012. - С. 365-366 . - ISBN 978-5-4253-0478-0
   Перевод заглавия: Installation for synthesis of carbon nanodispersed substances (fullerenes, nanotubes and nanoparticles structure core-shell) in a carbon-helium plasma at atmospheric and higher pressures
Аннотация: In this paper we presented description installation, which we created for synthesis fullerenes, nanotubes and nanoparticles. We presented results which we obtained by carry out investigations with this substances

Материалы конференции,
Материалы конференции
Держатели документа:
Институт физики им. Л.В. Киренского СО РАН

Доп.точки доступа:
Чурилов, Григорий Николаевич; Churilov, G. N.; Осипова, Ирина Владимировна; Osipova, I. V.; Внукова, Наталья Григорьевна; Vnukova, N. G.; Глущенко, Гарий Анатольевич; Glushchenko, G. A.; Колоненко, Андрей Леонидович; Kolonenko, A. L.; Томашевич, Евгений Владимирович; Жижаев, Анатолий Михайлович; "Функциональные наноматериалы и высокочистые вещества", Всероссийская молодёжная конференция с элементами научной школы для молодежи (4 ; 2012 ; окт. ; 1-5 ; Суздаль)
}
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Krasnov, P. O.
Interaction of Scandium and Titanium Atoms with a Carbon Surface Containing Five- and Seven-Membered Rings / P. O. Krasnov, N. S. Eliseeva, A. A. Kuzubov // J. Exp. Theor. Phys. - 2012. - Vol. 114, Is. 1. - P. 80-84, DOI 10.1134/S1063776111160059. - Cited References: 25. - We are grateful to the Joint Supercomputer Center, Russian Academy of Sciences, for the possibility of using the computer cluster for our quantum-chemical calculations. This work was supported by the Ministry of Education and Science of the Russian Federation (federal program "Human Capital for Science and Education in Innovative Russia" for 2009-2013). . - ISSN 1063-7761. - ISSN 1090-6509

РУБ Physics, Multidisciplinary
Рубрики:
MOLECULAR-HYDROGEN COMPLEXES
   STORAGE
   NANOTUBES
   TRANSITION
   ENERGY
   TEMPERATURE
   EXCHANGE
   DYNAMICS
   METALS
   C60
Аннотация: The use of carbon nanotubes coated by atoms of transition metals to store molecular hydrogen is associated with the problem of the aggregation of these atoms, which leads to the formation of metal clusters. The quantum-chemical simulation of cluster models of the carbon surface of a graphene type with scandium and titanium atoms has been performed. It has been shown that the presence of five- and seven-membered rings, in addition to six-membered rings, in these structures makes it possible to strongly suppress the processes of the migration of metal atoms over the surface, preventing their clustering.

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Публикация на русском языке Краснов, Павел Олегович. Взаимодействие атомов скандия и титана с углеродной поверхностью, содержащей пятичленные и семичленные кольца [Текст] / П. О. Краснов, Н. С. Елисеева, А. А. Кузубов // Журн. эксперим. и теор. физ. : Наука, 2012. - Т. 141 Вып. 1. - С. 90-95

Держатели документа:
[Krasnov, P. O.
Kuzubov, A. A.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia
[Krasnov, P. O.
Kuzubov, A. A.] Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia
[Eliseeva, N. S.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Eliseeva, N. S.; Kuzubov, A. A.; Кузубов, Александр Александрович; Краснов, Павел Олегович; Ministry of Education and Science of the Russian Federation
}
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Pichugin, K. N.
Spin-orbit effects in carbon nanotubes - Analytical results / K. N. Pichugin, M. Pudlak, R. G. Nazmitdinov // Eur. Phys. J. B. - 2014. - Vol. 87, Is. 6. - Ст. 124, DOI 10.1140/epjb/e2014-50076-6. - Cited References: 21 . - ISSN 1434-6028. - ISSN 1434-6036

РУБ Physics, Condensed Matter
Рубрики:
ELECTRONS
TRANSPORT
GRAPHENE
Аннотация: Energy spectra and transport properties of armchair nanotubes with curvature induced spin-orbit interaction are investigated thoroughly. The spin-orbit interaction consists of two terms: the first one preserves the spin symmetry in rotating frame, while the second one breaks it. It is found that the both terms are equally important: (i) at scattering on the potential step which mimics a long-range potential in the nanotubes; (ii) at transport via nanotube quantum dots. It is shown that an armchair nanotube with the first spin-orbit term works as an ideal spin-filter, while the second term produces a parasitic inductance.

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Держатели документа:
Kirensky Inst Phys, Krasnoyarsk 660036, Russia
Inst Expt Phys, Kosice 04001, Slovakia
Univ Illes Balears, Dept Fis, Palma de Mallorca 07122, Spain
Joint Inst Nucl Res, Bogoliubov Lab Theoret Phys, Dubna 141980, Russia

Доп.точки доступа:
Pudlak, M.; Nazmitdinov, R. G.; Пичугин, Константин Николаевич
}
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Atomic structure and physical properties of fused porphyrin nanoclusters / P. V. Avramov [et al.] // J. Porphyr. Phthalocyanines. - 2014. - Vol. 18, Is. 7. - P. 552-568, DOI 10.1142/S1088424614500291. - Cited References: 66. - This work was supported by JAEA Research fellowship (P. V. A.). P. V. A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. This work was supported by the Russian Scientific Foundation, Project No. 14-13-00139. Authors are grateful for Prof. S. G. Ovchinnikov for fruitful discussions. . - ISSN 1088-4246. - ISSN 1099-1409

РУБ Chemistry, Multidisciplinary
Рубрики:
AUGMENTED-WAVE METHOD
   HOLONOMIC QUANTUM COMPUTATION
   INITIO MOLECULAR-DYNAMICS
   VAPOR ABSORPTION SPECTRA
   BORON-NITRIDE NANOTUBES
   ELECTRONIC-STRUCTURE
   REDOX REACTIONS
   EXCITED-STATES
   SPIN-STATES
   GRAPHENE
Кл.слова (ненормированные):
nanoclusters -- fused porphyrins -- electronic structure -- mechanical properties
Аннотация: The atomic and electronic structures, mechanical properties and potential barriers of formation of a set of meso–meso β–β fused porphyrin/metalloporphyrin nanopages, nanotapes, nanotubes and 2D nanofabrics were studied by GGA LC-DFT technique using cluster and PBC models. The porphyrin pages of the nanoclusters are connected with each other by graphene fragments formed by meso–meso β–β links. Fusion of all the edges of six porphyrin/metalloporphyrin units produces a novel ~ 1 nm sized molecule of cubic symmetry with a hollow cage inside. It was found that all studied nanoclusters are metastable with formation energies 0.36–7.57 kcal/mol per atom. Under applied mechanical stress, the nanoclusters exhibit superelastic and ultrastrong properties with binding graphene fragments being the weakest links for mechanical rupture. Depending on the spin-dependent reaction pathways, the hollow caged nanoclusters exhibit almost zero or low potential energy barriers (1–10 kcal/mol) during the initial stages of self-assembly. All nanoclusters exibit the main features of the electronic structures of the parent porphyrins, in particular the nature of HOMO/LUMO states and the relative energetic positions of the metal d states. The induced curvature of the hollow cage nanoclusters leads to admixture of more than 2% of the dπ⊥ states to the dσ energy region and formation of vacant superatomic molecular orbitals of d character in cubic ligand field. The Fe-derived hollow-caged nanoclusters reveal extremely high spin states with small energy differences between ferromagnetic and antiferromagnetic configurations, which can be utilized for quantum holonomic computations.

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Держатели документа:
Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Tomsk State Univ, Tomsk 634050, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.; Кузубов, Александр Александрович; Sakai, S.; Ohtomo, M.; Entani, S.; Matsumoto, Y.; Eleseeva, N. S.; Елисеева, Наталья Сергеевна; Pomogaev, V. A.; Naramoto, H.; JAEA Research fellowship; Russian Scientific Foundation [14-13-00139]
}
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10.

On the possibility of contact-induced spin polarization in interfaces of armchair nanotubes with transition metal substrates / A. A. Kuzubov [et al.] // J. Magn. Magn. Mater. - 2015. - Vol. 396. - P. 102-105, DOI 10.1016/j.jmmm.2015.08.037. - Cited References: 24. - This work was supported by the government contract of The Ministry of Education and Science of the Russian Federation to Siberian Federal University (Grant no. 161500.2014/K). The authors would like to thank Institute of Computational Modeling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk: and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for providing the access to their supercomputers. . - ISSN 0304-8853

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
INITIO MOLECULAR-DYNAMICS
   TOTAL-ENERGY CALCULATIONS
   AUGMENTED-WAVE METHOD
   CARBON NANOTUBES
   BASIS-SET
   1ST-PRINCIPLES
   SURFACES
Кл.слова (ненормированные):
Nanotubes -- Cobalt -- Nickel -- Spin polarization -- DFT
Аннотация: The interaction between armchair carbon and boron nitride nanotubes (NT) with ferromagnetic transition metal (TM) surfaces, namely, Ni(111) and Co(0001), was studied by means of density functional theory. Different configurations of composite compartments mutual arrangement were considered. Partial densities of states and spin density spatial distribution of optimized structures were investigated. Influence of ferromagnetic substrate on nanotubes' electronic properties was discussed. The values of spin polarization magnitude at the Fermi level are also presented and confirm the patterns of spin density spatial distribution. © 2015 Elsevier B.V. All rights reserved.

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Держатели документа:
Department of Chemistry, Siberian Federal University, 79 Svobodny Prospect, Krasnoyarsk, Russian Federation
Kirensky Institute of Physics, 50 Akademgorodok, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Tomilin, F. N.; Томилин, Феликс Николаевич; Mikhaleva, N. S.; Михалева, Наталья Сергеевна; Kuklin, A. V.; Куклин, Артем Валентинович
}
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11.

Heat-induced transformations in coronene - Single-walled carbon nanotube systems / A. I. Chernov [et al.] ; International Workshop on Nanocarbon Photonics and Optoelectronics) // J. Nanophoton. - 2016. - Vol. 10, Is. 1 : Special Section on Nanocarbon Photonics and Optoelectronics. - Ст. 012504, DOI 10.1117/1.JNP.10.012504. - Cited References: 14 . - ISSN 1934-2608

РУБ Nanoscience & Nanotechnology + Optics
Рубрики:
Graphene nanoribbons
Encapsulation
Reactor
Кл.слова (ненормированные):
graphene nanoribbons -- coronene molecules -- coronene stacks -- columns -- single-walled carbon nanotubes -- nanoreactor
Аннотация: Coronene molecules are used as filler for single-walled carbon nanotubes. Variation of the synthesis temperature regimes leads to formation of different types of carbon nanostructures inside the nanotubes. Accurate determination of the structures by optical spectroscopy methods remains an important issue in composite materials. Clear distinction between adsorbed organic molecules on the surface of the tubes and filled structures may be accessed by Raman and photoluminescence spectroscopies. We perform additional heat treatment after the initial synthesis procedure and show the evolution of the optical spectral features corresponding to the filled structures and adsorbed materials on the surface of single-walled carbon nanotubes. © 2015 Society of Photo-Optical Instrumentation Engineers (SPIE).

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Доп.точки доступа:
Chernov, A. I.; Fedotov, P. V.; Krylov, A. S.; Крылов, Александр Сергеевич; Vtyurin, A. N.; Втюрин, Александр Николаевич; Obraztsova, E. D.; International Workshop on Nanocarbon Photonics and Optoelectronics (4th ; 28 July - 1 August, 2014 ; Polvijärvi, North Karelia, Finland)
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12.

    Pudlak, M.
    Cooperative phenomenon in a rippled graphene: Chiral spin guide / M. Pudlak, K. N. Pichugin, R. G. Nazmitdinov // Phys. Rev. B. - 2015. - Vol. 92, Is. 20. - Ст. 205432, DOI 10.1103/PhysRevB.92.205432. - Cited References:24. - M.P. and K.N.P. are grateful for the warm hospitality and creative atmosphere at UIB and JINR. This work was supported in part by Russian Foundation for Basic Research Grant No. 14-02-00723 and Vedecka Grantova Agentura MSVVaS SR a SAV (2/0037/13). . - ISSN 1098-0121. - ISSN 1550-235X
   Перевод заглавия: Кооперативное явление в волнообразном графене: киральный спиновый волновод

РУБ Physics, Condensed Matter
Рубрики:
CARBON NANOTUBES
Аннотация: We analyze spin scattering in ballistic transport of electrons through a ripple at a normal incidence of an electron flow. The model of a ripple consists of a curved graphene surface in the form of an arc of a circle connected from the left-hand and right-hand sides to two flat graphene sheets. At certain conditions the curvature-induced spin-orbit coupling creates a transparent window for incoming electrons with one spin polarization simultaneously with a backscattering of those with opposite polarization. This window is equally likely transparent for electrons with spin up and spin down that move in opposite directions. The spin-filtering effect that is small in one ripple becomes prominent with the increase of N consequently connected ripples that create a graphene sheet of the sinusoidal type. We present the analytical expressions for spin-up and spin-down transmission probabilities as a function of N connected ripples.

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Держатели документа:
Inst Expt Phys, Kosice 04001, Slovakia.
Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Univ Illes Balears, Dept Fis, E-07122 Palma De Mallorca, Spain.
Joint Inst Nucl Res, Bogoliubov Lab Theoret Phys, Dubna 141980, Russia.

Доп.точки доступа:
Pichugin, K. N.; Пичугин, Константин Николаевич; Nazmitdinov, R. G.; Russian Foundation for Basic Research [14-02-00723]; Vedecka Grantova Agentura MSVVaS SR a SAV [2/0037/13]
}
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13.

DSC and Raman study of phase transitions in diphenylalanine nanotubes / P. Zelenovskiy [и др.] // The 8th International Conference on Advanced Vibrational Spectroscopy at TU Wien : abstracts. - 2015. - P. 54 . - ISBN 978-3-200-04205-6

Материалы конференции

Доп.точки доступа:
Zelenovskiy, P.; Davydov, A.; Vasilev, S.; Nuraeva, A.; Ryan, K.; Krylov, A. S.; Крылов, Александр Сергеевич; Wojtas, M.; Shur, V. Y.; Kholkin, A. I.; International conference on advanced vibrational spectroscopy at TU wien(8 ; 2015 ; July ; 12-17 ; Vienna, Austria)
}
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14.

    Дрокин, Николай Александрович.
    Полимерные композиты с углеродными нанотрубками, получение диагностика методом импеданса / Н. А. Дрокин, Г. Е. Селютин, И. А. Маркевич // Изв. вузов. Физика. - 2015. - Т. 58, № 8/2. - С. 72-74. - Библиогр.: 2. - Работа выполнена в рамках государственного задания Минобрнауки РФ № 2.914.2014/K, при поддержке «Красноярского краевого фонда поддержки научной и научно-технической деятельности» проект №8, и проекта II.12.1.1 СО РАН . - ISSN 0021-3411
   Перевод заглавия: Polymer composites with carbon nanotubes, preparationand diagnostics using impedance method
Кл.слова (ненормированные):
полимерные композиты -- проводимость -- диэлектрическая проницаемость -- импеданс -- polymer composites -- conductivity -- permittivity -- impedance
Аннотация: В работе изучены композиционные материалы на основе сверхвысокомолекулярного полиэтилена (СВМПЭ) и многостенных углеродных нанотрубок (МУНТ), полученные в органическом растворителе с исполь- зованием ультразвука. Измерения диэлектрической проницаемости, проводимости и тангенса потерь проводили в диапазоне частот 1 Гц – 100 МГц по методике измерения полного комплексного сопротивления (импеданса) и на частотах 1–3 ГГц резонансным методом.
In the work the composite materials based on ultra high molecular weight polyethylene (UHMWPE) and multiwalled carbon nanotubes (MWCNT) have been studied. Nanotubes were introduced in polyethylene using a solution of oxylene and ultrasound with energy of 100 W/cm2. For estimation the degree of carbon nanotube dispersion in polyme rmatrices and diagnostics of electro-physics parameters of composites, а special method of high frequency impedance measurement was used.

Держатели документа:
Институт физики им. Л.В. Киренского СО РАН

Доп.точки доступа:
Селютин, Г. Е.; Selyutin, G. E.; Маркевич, И. А.; Markevich, I. A.; Drokin, N. A.
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15.

    Квантово-химическое исследование атомной и электронной структуры интерфейсов LSMO с углеродными нанотрубками различной хиральности / Е. А. Ковалева [и др.] // Вестник СибГАУ. - 2015. - Т. 16, № 3. - С. 729-734. - Библиогр.: 31. - Работа выполнена в рамках государственного задания Министерства образования Сибирскому федеральному университету (грант No 16.1500.2014/K). Авторы выражают благодарность Институту вычислительного моделирования СО РАН, г. Красноярск; Межведомственному суперкомпьютерному центру РАН, г. Москва; Центру коллективного пользования СФУ, г. Красноярск; а также Сибирскому суперкомпьютерному центру СО РАН, г. Новосибирск, за предоставленные возможности использования вычислительных кластеров, на которых были проведены расчеты . - ISSN 1816-9724
   Перевод заглавия: Atomic and electronic structure of CNT/LSMO-based nanocomposites: a DFT study
Кл.слова (ненормированные):
углеродные нанотрубки -- спиновая поляризация -- спинтроника -- LSMO -- GGA+U -- carbon nanotubes -- spin polarization -- spintronics
Аннотация: Замещенные манганиты лантана с общей формулой La1-xSrxMnO3 (LSMO) являются перспективными материалами спинтроники и спинкалоритроники, что обусловлено практически стопроцентной спиновой поляризацией данных материалов. На основе интерфейсов LSMO-графен были созданы высокоэффективные органические светодиоды (ОLED) и спиновые клапаны. Многостенные углеродные нанотрубки, соединяющие электроды на основе La0,7Sr0,3MnO3, являющегося полуметаллом, демонстрируют высокое магнитное сопротивление, большое время жизни ориентированного спина, высокую скорость Ферми. Полученные экспериментальные результаты подтверждаются также данными квантово-химических расчетов. Тем не менее интерфейсы замещенных манганитов лантана с углеродными нанотрубками в настоящее время изучены недостаточно. В ходе квантово-химического исследования взаимодействия углеродных нанотрубок различной хиральности с поверхностью замещенного манганита лантана La0,67Sr0,33MnO3 при помощи теории функционала плотности в обобщенно-градиентном приближении с использованием поправки Хаббарда и коррекции вандерваальсова взаимодействия рассмотрены различные варианты расположения нанотрубок относительно атомов пластины. Рассмотрены нанотрубки как конфигурации «зигзаг» (хиральности (9,0)), так и конфигурации «кресло» (хиральности (5,5)). Построены парциальные плотности состояний атомов нанотрубок, исследовано влияние подложки на электронную структуру нанотрубок, а также возможность применения исследуемых нанокомпозитов в устройствах спинтроники. Показано, что при взаимодействии углеродных нанотрубок с поверхностью LSMO (001) вследствие несовпадения структурных параметров наблюдается деформация нанотрубок по сравнению с исходной структурой. Нанотрубка хиральности (9,0) после взаимодействия с пластиной оказывается сжатой примерно на 9 %, в то время как нанотрубка хиральности (5,5) растягивается примерно на 5 %. Установлено, что указанная деформация приводит к значительному изменению электронной структуры нанотрубок и смещению уровня Ферми. Однако несмотря на то, что композиты в целом оказываются практически полностью спин-поляризованными, данный эффект обусловлен присутствием LSMO в составе системы, в то время как различия в заселенности разных спиновых подсистем для нанотрубок практически отсутствуют.
Complex half-metallic manganites La1-xSrxMnO3 (LSMO) are promising materials for spintronic and spicaloritronic applications due to 100 % of spin polarization. Using spin-polarized currents through LSMO-graphene interfaces a number of LSMO-based high-efficiency organic LED and spin-valve nanodevices have been developed. Large magnetoresistance effects bonded with large output signals were detected in a nanodevice. The device of multiwall carbon nanotube that spans a gap between spin-polarized half-metallic La0.7Sr0.3MnO3 electrodes demonstrated long spin lifetime and high Fermi velocity in the nanotube, the high spin polarization of the manganite electrodes and the resistance of the interfacial barrier for spin injection. The experimental results were supported by density functional theory calculations. Interfaces of La0,67Sr0,33MnO3 with armchair and zigzag carbon nanotubes (CNT) were studied by means of quantum chemistry within density functional theory. All calculations were performed using generalized gradient approximation with Hubbard correction (GGA+U) and Grimme correction of dispersion interaction. Different configurations of composite compartments mutual arrangement were considered. The analysis of partial densities of states (PDOS) reveals the influence of substrate on nanotube’s electronic structure. The possibility of nanotubes’ spin polarization and utilization of such nanocomposites in spintronics is also discussed. It was found that interaction between carbon nanotubes and LSMO slab lead to major deformation of the tube due to the difference in structural parameters of composite compartments. Zigzag (9,0) nanotube is contracted by 9% while armchair (5,5) nanotube is stretched by 5 %. Although this deformation results in significant change in nanotube’s electronic structure, there is no visible difference between spin-up and spin-down PDOSes of the tubes. Composites are then almost totally spin-polarized due to the presence of LSMO.

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Держатели документа:
Институт физики им. Л.В. Киренского СО РАН

Доп.точки доступа:
Ковалева, Евгения Андреевна; Кузубов, Александр Александрович; Kuzubov, A. A.; Куклин, Артем Валентинович; Kuklin A. V.; Михалев, Юрий Глебович; Mikhalev, Yu. G.; Popov, Z. I.; Попов, Захар Иванович
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16.

Relative Isomer Abundance of Fullerenes and Carbon Nanotubes Correlates with Kinetic Stability / A. S. Fedorov [et al.] // Phys. Rev. Lett. - 2011. - Vol. 107, Is. 17. - Ст. 175506, DOI 10.1103/PhysRevLett.107.175506. - Cited References: 29. - S. I, P. V. A, and A. S. F gratefully acknowledge generous hospitality during their visits to Krasnoyarsk (S. I) and Fukui Institute for Fundamental Chemistry in Kyoto and Nagoya University (P. V. A and A. S. F) under support of the joint JSPS-RFBR travel grant 09-02-92107. This work was partially supported by National Science Council (grants NSC96-2113-M009-022-MY3 and NSC96-2113-M009-011-MY3) and Ministry of Education of Taiwan (MOE-ATU project), as well as by the JAEA Research fellowship (P. V. A). We thank the Institute of Computer Modeling (Siberian Division of RAS) and the Joint Supercomputer Center RAS for opportunity to use cluster computers for performing all calculations. . - ISSN 0031-9007

РУБ Physics, Multidisciplinary
Рубрики:
CHEMICAL MOLECULAR-DYNAMICS
   C-60
   BUCKMINSTERFULLERENE
   MECHANISM
   ROAD
Кл.слова (ненормированные):
Carbon Nanostructures -- Kinetic factors -- Kinetic stability -- Thermal vibration -- Carbon nanotubes -- Fullerenes -- Isomers -- Kinetics
Аннотация: A methodology to evaluate the kinetic stability of carbon nanostructures is presented based on the assumption of the independent and random nature of thermal vibrations. The kinetic stability is directly correlated to the cleavage probability for the weakest bond of a given nanostructure. The application of the presented method to fullerenes and carbon nanotubes yields clear correlation to their experimentally observed relative isomer abundances. The general and simple formulation of the method ensures its applicability to other nanostructures for which formation is controlled by kinetic factors.

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Держатели документа:
[Fedorov, A. S.
Fedorov, D. A.] LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Kuzubov, A. A.
Avramov, P. V.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Avramov, P. V.] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
[Nishimura, Y.
Irle, S.] Inst Adv Res, Chikusa Ku, Nagoya, Aichi 4648602, Japan
[Nishimura, Y.
Irle, S.] Dept Chem, Chikusa Ku, Nagoya, Aichi 4648602, Japan
[Witek, Henryk A.] Natl Chiao Tung Univ, Dept Appl Chem, Hsinchu 30010, Taiwan
[Witek, Henryk A.] Natl Chiao Tung Univ, Inst Mol Sci, Hsinchu 30010, Taiwan
ИФ СО РАН
Kirensky Institute of Physics, Akademgorodok 50, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, av. Svobodny 79, Krasnoyarsk, 660041, Russian Federation
Advanced Science Research Center, Japan Atomic Energy Agency, 2-4 Shirakata Shirane, Tokai-mura, Naka-gun, Ibaraki-ken 319-1195, Japan
Institute for Advanced Research, Department of Chemistry, Furo-cho, Chikusa-ku, Nagoya 464-8602, Japan
Department of Applied Chemistry, Institute of Molecular Science, National Chiao Tung University, Hsinchu 30010, Taiwan

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Fedorov, D. A.; Федоров, Дмитрий Александрович; Kuzubov, A. A.; Кузубов, Александр Александрович; Avramov, P. V.; Аврамов, Павел Вениаминович; Nishimura, Y.; Irle, S.; Witek, H. A.
}
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17.

Mobility of Vacancies under Deformation and Their Effect on the Elastic Properties of Graphene / A. S. Fedorov [et al.] // J. Exp. Theor. Phys. - 2011. - Vol. 112, Is. 5. - P. 820-824, DOI 10.1134/S1063776111040042. - Cited References: 35 . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
WALLED CARBON NANOTUBES
   INITIO MOLECULAR-DYNAMICS
   AB-INITIO
   GRAPHITE SURFACES
   DEFECTS
   IRRADIATION
   HYDROGEN
   POINTS
Кл.слова (ненормированные):
Ab initio -- Applied strain -- Density-functional methods -- Elastic properties -- Graphene sheets -- Linear dependence -- Potential barriers -- Transition state theories -- Young's Modulus -- Elasticity -- Graphene
Аннотация: The effect of isolated vacancies on the elastic properties of a graphene sheet has been investigated by the ab initio density functional method. An almost inverse linear dependence of the Young's modulus on the concentration of vacancies has been revealed. The height of potential barriers for the motion of vacancies in various directions has been calculated as a function of various independent applied strains. The velocity of vacancies at various temperatures has been calculated as a function of applied strains using the transition state theory. DOI: 10.1134/S1063776111040042

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Держатели документа:
[Fedorov, A. S.
Popov, Z. I.
Kuzubov, A. A.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Fedorov, D. A.
Anan'eva, Yu. E.
Eliseeva, N. S.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660028, Russia
ИФ СО РАН
Siberian Branch, Kirensky Institute of Physics, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660028, Russian Federation

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Fedorov, D. A.; Федоров, Дмитрий Александрович; Popov, Z. I.; Попов, Захар Иванович; Anan'eva, Y. E.; Eliseeva, N. S.; Kuzubov, A. A.; Кузубов, Александр Александрович
}
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18.

Theoretical Study of Vacancies and Adatoms in White Graphene / A. A. Kuzubov [et al.] // JETP Letters. - 2011. - Vol. 93, Is. 6. - P. 335-338, DOI 10.1134/S0021364011060051. - Cited References: 35 . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
Рубрики:
HEXAGONAL BORON-NITRIDE
   INITIO MOLECULAR-DYNAMICS
   BRILLOUIN LIGHT-SCATTERING
   BN NANOTUBES
   AB-INITIO
   ELASTIC PROPERTIES
   MONOLAYER
   GRAPHITE
   COMPRESSION
   TRANSITION
Аннотация: The stability of the B and N atomic vacancies and divacancies in an h-BN monolayer deformed by 2 and 4% along one of the axes has been investigated. It has been established that the N atomic vacancies are most stable; their concentration is insignificant and does not affect the properties of white graphene. The number of vacancies depends on the mobility of N and B atoms on the layer surface; therefore, the probability of recombination with the vacancies has been estimated. It has been revealed that the energy barrier for the migration of the B and N adatoms is about 0.23 and 1.23 eV, respectively. In view of such a low barrier for the B adatom, this type of adatoms will quite rapidly move over the surface and recombine with vacancies, in contrast to the N adatoms. Therefore, only nitrogen atom vacancies can exist in the h-BN monolayer grown by the methods, where the adatoms could possibly appear on the surface.

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Держатели документа:
[Kuzubov, A. A.
Serzhantova, M. V.
Kozhevnikova, T. A.] Siberian Fed Univ, Krasnoyarsk 660028, Russia
[Kuzubov, A. A.
Kozhevnikova, T. A.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia
[Kuzubov, A. A.
Fedorov, A. S.
Tomilin, F. N.
Kozhevnikova, T. A.] Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia
[Serzhantova, M. V.] Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia
ИФ СО РАН
Siberian Federal University, Krasnoyarsk 660028, Russian Federation
Siberian State Technological University, Krasnoyarsk 660049, Russian Federation
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation
Siberian State Aerospace University, Krasnoyarsk 660014, Russian Federation

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Serzhantova, M. V.; Fedorov, A. S.; Федоров, Александр Семенович; Tomilin, F. N.; Томилин, Феликс Николаевич; Kozhevnikova, T. A.
}
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19.

Peculiarities of the decoration of carbon nanotubes with transition metal atoms / A. A. Kuzubov [et al.] // Russ. J. Phys. Chem. B. - 2011. - Vol. 5, Is. 1. - P. 163-167, DOI 10.1134/S1990793111010076. - Cited References: 12. - The authors thank Interdepartmental Supercomputer Center, Russian Academy of Sciences, for the possibility of using a cluster computer, and Siberian Federal University for providing a supercomputer, on which quantum-chemical calculations were performed. This work was financially supported by the Analytic Departmental Special-Purpose Program "The Development of the Scientific Potential of the Higher School (2009-2010)" (project no. 2.1.1/2584). . - ISSN 1990-7931

РУБ Physics, Atomic, Molecular & Chemical
Рубрики:
INITIO MOLECULAR-DYNAMICS
SURFACE
ENERGY
Кл.слова (ненормированные):
carbon nanotubes -- decoration -- transition metal atoms -- Carbon nanotubes -- Decoration -- Transition metal atoms
Аннотация: Carbon nanotubes decorated with transition metal, in particular, scandium, titanium, and vanadium, atoms offer promise for use in various applied science fields. We report the results of quantum-chemical calculations of the structure of the metallic layer of atoms of these metals coating the surface of (9, 0) and (10, 0) carbon nanotubes. It was shown that uniform one-layer coating by scandium and titanium could form on nanotubes with diameters no less than the diameter of (10, 0) nanotubes. Vanadium atoms could not uniformly cover nanotubes irrespective of their diameters.

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Держатели документа:
[Kuzubov, A. A.
Kozhevnikova, T. A.
Artyushenko, P. V.] Siberian Fed Univ, Krasnoyarsk, Russia
[Kuzubov, A. A.
Krasnov, P. O.
Popov, M. N.] Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
[Kuzubov, A. A.
Krasnov, P. O.] Siberian State Technol Univ, Krasnoyarsk, Russia
ИФ СО РАН
Siberian Federal University, Krasnoyarsk, Russian Federation
Kirenskii Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Siberian State Technological University, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Krasnov, P. O.; Краснов, Павел Олегович; Kozhevnikova, T. A.; Popov, M. N.; Artyushenko, P. V.
}
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20.

Impedance spectroscopy of high-molecular poly(ethylene) with carbon nanotubes / N. A. Drokin [et al.] // Phys. Solid State. - 2010. - Vol. 52, Is. 3. - P. 657-661, DOI 10.1134/S1063783410030303. - Cited References: 14. - This study was supported by the Presidium of the Russian Academy of Sciences (project no. 27.1), the Siberian Branch of the Russian Academy of Sciences (integration project no. 5), and the Council on Grants from the President of the Russian Federation (grant no. 3818.2008.3). . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
RELAXATION SPECTRA
   DIELECTRIC SPECTRA
   SYSTEM
   TIMES
Аннотация: The impedance spectra of composite materials based on the high-molecular poly(ethylene) modified by carbon nanotubes have been investigated. A numerical method has been proposed for reconstructing the relaxation time distribution function of the active (R) and reactive (C) elements of a sample directly from the experimentally obtained frequency dependence of the real and imaginary components of the impedance. It has been shown that, with an increase in the concentration of carbon nanotubes, the electrical conductivity of the samples under study increases and their impedance characteristics are described by a nonmonotonic relaxation time distribution function.

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Держатели документа:
[Drokin, N. A.
Fedotova, A. V.
Glushchenko, G. A.
Churilov, G. N.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok 50, Krasnoyarsk 660036, Russian Federation

Доп.точки доступа:
Drokin, N. A.; Дрокин, Николай Александрович; Fedotova, A. V.; Glushchenko, G. A.; Глущенко, Гарий Анатольевич; Churilov, G. N.; Чурилов, Григорий Николаевич
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