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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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