Главная
Авторизация
Фамилия
Пароль
 

Базы данных


Труды сотрудников ИФ СО РАН - результаты поиска

Вид поиска

Область поиска
в найденном
 Найдено в других БД:Каталог книг и брошюр библиотеки ИФ СО РАН (1)
Формат представления найденных документов:
полныйинформационныйкраткий
Отсортировать найденные документы по:
авторузаглавиюгоду изданиятипу документа
Поисковый запрос: (<.>K=Boron<.>)
Общее количество найденных документов : 29
Показаны документы с 1 по 10
 1-10    11-20   21-29 
1.


   
    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.

Смотреть статью,
Scopus,
WOS
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]
}
Найти похожие
2.


   
    Boron mobility in sintered (Pr, Dy)–(Fe, Co)–B materials with a high cobalt content / E. N. Kablov [et al.] // Russ. Metall. (Metally). - 2014. - Vol. 2014, Is. 9. - P. 721–724, DOI 10.1134/S0036029514090080. - Cited References: 15 . - ISSN 0036-0295. - ISSN 1555-6255
Аннотация: Sintered (Pr, Dy)–(Fe1 – yCoy)–B materials with up to y ≈ 0.5 atomic fractions have been studied. Boron is found to be a movable element, and its diffusion between principal magnetic phase A and other boron containing phases determines the properties of the materials. The structure of principal magnetic phase grains is sufficiently complex: their periphery is enriched in boron. The enrichment is shown to cause a decrease in the coercive force of the materials to zero after sintering.

Смотреть статью,
Scopus,
Читать в сети ИФ

Публикация на русском языке Подвижность бора в спеченных материалах (Pr,Dy)-(Fe,Co)-B с высоким содержанием кобальта [Текст] / Е. Н. Каблов [и др.] // Металлы : НПП "Элиз", 2014. - № 5. - С. 47-51

Держатели документа:
All-Russia Scientific Research Institute of Aviation Materials, ul. Radio 17, Moscow, 105005, Russian Federation
Kirenskii Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok 50, bld. 38, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Kablov, E. N.; Piskorskii, V. P.; Valeev, R. A.; Ospennikova, O. G.; Rezchikova, I. I.; Volkov, N. V.; Волков, Никита Валентинович; Shaikhutdinov, K. A.; Шайхутдинов, Кирилл Александрович
}
Найти похожие
3.


    Chernozatonskii, L. A.
    New boron barrelenes and tubulenes / L. A. Chernozatonskii, P. B. Sorokin, B. I. Yakobson // JETP Letters. - 2008. - Vol. 87, Is. 9. - P. 489-493, DOI 10.1134/S0021364008090087. - Cited References: 21 . - ISSN 0021-3640
РУБ Physics, Multidisciplinary
Рубрики:
MOLECULAR-DYNAMICS
   NANOTUBES

   TRANSITION

   SIMULATION

Аннотация: The structure of a new class of boron nanostructures-barrelenes and tubulenes-based on a boron atomic lattice constructed by the alternating B-atomic polygons with central atoms and without them has been proposed and their properties have been described. Ab initio density functional calculations have been performed for the energy and electronic structure of the fullerene-barrelene-nanotube series based on the lowest energy fullerene B-80. It has been shown that the energy and band gap of a barrelene are lower than the respective quantities of the corresponding fullerene and tend to the respective values for nanotubes in the infinite limit. It has been shown that there are isomers of nanotubes of the same type that are significantly different in symmetry and electronic properties: a semiconductor (C-5v symmetry) and a metal (D-5h symmetry).

WOS,
Scopus,
Читать в сети ИФ
Держатели документа:
[Chernozatonskii, L. A.
Sorokin, P. B.] Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
[Sorokin, P. B.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Sorokin, P. B.] Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660049, Russia
[Yakobson, B. I.] Rice Univ, Dept Mech Engn & Mat Sci, Houston, TX 77251 USA
[Yakobson, B. I.] Rice Univ, Dept Chem, Houston, TX 77251 USA
ИФ СО РАН
Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow 119334, Russian Federation
Siberian Federal University, Krasnoyarsk 660041, Russian Federation
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660049, Russian Federation
Department of Mechanical Engineering and Material Science, Rice University, Houston, TX 77251, United States

Доп.точки доступа:
Sorokin, P. B.; Yakobson, B. I.
}
Найти похожие
4.


   
    Contact-induced spin polarization in BNNT(CNT)/TM (TM=Co, Ni) nanocomposites / A. A. Kuzubov [et al.] // J. Appl. Phys. - 2014. - Vol. 116, Is. 8. - Ст. 084309, DOI 10.1063/1.4894157. - Cited References: 21. - This work was supported by the Russian Scientific Fund, Project No. 14-13-00139. The authors would like to thank Institute of Computational Modelling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; the HPC Research Department and Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; and Laboratory of Parallel Information Technologies 21 of Research Computing Center of Moscow State University (the SKIF MSU "Chebyshev" system) for providing the access to their supercomputers. . - ISSN 0021-8979. - ISSN 1089-7550
РУБ Physics, Applied
Рубрики:
TOTAL-ENERGY CALCULATIONS
   HEXAGONAL BORON-NITRIDE

   WAVE BASIS-SET

   AB-INITIO

   PSEUDOPOTENTIALS

   DISPERSION

   NANOTUBE

   NI(111)

Аннотация: The interaction between carbon and BN nanotubes (NT) and transition metal Co and Ni supports was studied using electronic structure calculations. Several configurations of interfaces were considered, and the most stable ones were used for electronic structure analysis. All NT/Co interfaces were found to be more energetically favorable than NT/Ni, and conductive carbon nanotubes demonstrate slightly stronger bonding than semiconducting ones. The presence of contact-induced spin polarization was established for all nanocomposites. It was found that the contact-induced polarization of BNNT leads to the appearance of local conductivity in the vicinity of the interface while the rest of the nanotube lattice remains to be insulating. (c) 2014 AIP Publishing LLC.

Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
Siberian State Technol Univ, Krasnoyarsk 660049, Russia
Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Avramov, P. V.; Аврамов, Павел Вениаминович; Kuklin, A. V.; Куклин, Артем Валентинович; Mikhaleva, N. S.; Михалева, Наталья Сергеевна; Tomilin, F. N.; Томилин, Феликс Николаевич; Sakai, S.; Entani, S.; Matsumoto, Y.; Naramoto, H.; Russian Scientific Fund [14-13-00139]
}
Найти похожие
5.


   
    Contact-induced spin polarization in graphene/h-BN/Ni nanocomposites / P. V. Avramov [et al.] // J. Appl. Phys. - 2012. - Vol. 112, Is. 11. - Ст. 114303. - P. , DOI 10.1063/1.4767134. - Cited References: 47. - 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. The authors are grateful to the ICS SB RAS and SFU CC (Krasnoyarsk), ISC RAS and MSU CRC, (SKIF MSU "Chebyshev", Moscow) for computer resources. This work was partially supported by the RFBR grant 12-02-31417. . - ISSN 0021-8979
РУБ Physics, Applied + Boron nitride + Electronic structure + Nanocomposites + Plates (structural components) + Spin polarization + Graphene
Рубрики:
HEXAGONAL BORON-NITRIDE
   TRILAYER GRAPHENE

   NI(111) SURFACE

   GRAPHITE

   APPROXIMATION

   SPINTRONICS

   DIFFRACTION

   SIMULATION

   SUBSTRATE

   CARBON

Аннотация: Atomic and electronic structure of graphene/Ni(111), h-BN/Ni(111) and graphene/h-BN/Ni(111) nanocomposites with different numbers of graphene and h-BN layers and in different mutual arrangements of graphene/Ni and h-BN/Ni at the interfaces was studied using LDA/PBC/PW technique. Using the same technique corresponding graphene, h-BN and graphene/h-BN structures without the Ni plate were calculated for the sake of comparison. It was suggested that C-top:C-fcc and N-top:B-fcc configurations are energetically favorable for the graphene/Ni and h-BN/Ni interfaces, respectively. The Ni plate was found to induce a significant degree of spin polarization in graphene and h-BN through exchange interactions of the electronic states located on different fragments. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4767134]

Смотреть статью,
Scopus,
WoS,
Читать в сети ИФ
Держатели документа:
[Avramov, Pavel V.
Sakai, Seiji
Ohtomo, Manabu
Entani, Shiro
Matsumoto, Yoshihiro
Naramoto, Hiroshi] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
[Avramov, Pavel V.
Kuzubov, A. A.
Eleseeva, Natalia S.] LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.; Sakai, Seiji; Ohtomo, Manabu; Entani, Shiro; Matsumoto, Yoshihiro; Naramoto, Hiroshi; Eleseeva, N. S.; Елисеева, Наталья Сергеевна
}
Найти похожие
6.


   
    Contact-induced spin polarization of monolayer hexagonal boron nitride on Ni(111) / M. Ohtomo [et al.] // Appl. Phys. Lett. - 2014. - Vol. 104, Is. 5. - Ст. 51604, DOI 10.1063/1.4863324. - Cited References: 20. - This study was supported by the Grant-in-Aid for Scientific Research (Grant Nos. 23860067 and 24760033) from the Japan Society for the Promotion of Science. . - ISSN 0003-6951. - ISSN 1077-3118
РУБ Physics, Applied
Рубрики:
METASTABLE DEEXCITATION SPECTROSCOPY
   METAL-SURFACES

   FILMS

   TRANSITION

Аннотация: Hexagonal boron nitride (h-BN) is a promising barrier material for graphene spintronics. In this Letter, spin-polarized metastable de-excitation spectroscopy (SPMDS) is employed to study the spin-dependent electronic structure of monolayer h-BN/Ni(111). The extreme surface sensitivity of SPMDS enables us to elucidate a partial filling of the in-gap states of h-BN without any superposition of Ni 3d signals. The in-gap states are shown to have a considerable spin polarization parallel to the majority spin of Ni. The positive spin polarization is attributed to the pi-d hybridization and the effective spin transfer to the nitrogen atoms at the h-BN/Ni(111) interface. (C) 2014 AIP Publishing LLC.

Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Держатели документа:
Japan Atom Energy Agcy, Adv Sci Res Ctr, Naka, Ibaraki 3191195, Japan
Natl Inst Mat Sci, Tsukuba, Ibaraki 3050047, Japan
LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Ohtomo, M.; Yamauchi, Y.; Kuzubov, A. A.; Кузубов, Александр Александрович; Eliseeva, N. S.; Елисеева, Наталья Сергеевна; Avramov, P. V.; Аврамов, Павел Вениаминович; Entani, S.; Matsumoto, Y.; Naramoto, H.; Sakai, S.
}
Найти похожие
7.


   
    Crystal formation of Cu-Mn-containing oxides and oxyborates in bismuth-boron fluxes diluted by MoO3 and Na2CO3 / E. Moshkina [et al.] // J. Cryst. Growth. - 2018. - Vol. 503. - P. 1-8, DOI 10.1016/j.jcrysgro.2018.09.011. - Cited References: 26. - This study was supported by Russian Foundation for Basic Research (RFBR) according to the research project No. 17-02-00953 A. . - ISSN 0022-0248
Кл.слова (ненормированные):
Characterization -- Growth from solutions -- Single crystal growth -- Manganites -- Magnetic materials
Аннотация: The high-temperature crystallizing phases of fluxes (molten solutions) based on Bi2O3:MoO3 = 1:3 and diluted by Na2CO3 and B2O3 (under varying of Na2CO3:B2O3), and by CuO and Mn2O3 (0 ≤ Mn2O3:CuO ≤ 5) are studied. The conditions of the stable crystallization of Mn2+1−xCuxMoO4, Mn23+O3, Mn2+Mn23+O4, Mn2+1−xCuxMn3+BO4 and Mn2+2−xCuxMn3+BO5 have been found. The influence of MoO3 and Na2CO3 to the crystallization processes of Mn2+- and Mn3+-containing Mn2+1−xCuxMoO4 and Mn2+Mn23+O4 and Mn23+O3 are clarified. The occurrence of the chemical bonds of these types at the crystallization of Mn-heterovalent Mn2+1−xCuxMn3+BO4 and Mn2+2−xCuxMn3+BO5 oxyborates is studied. Single crystal growth techniques of these oxyborates are suggested. The results of the structural and magnetic characterization of some discussed compounds are presented.

Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Siberian State University of Science and Technologies, Krasnoyarsk, 660037, Russian Federation
V.S. Sobolev Institute of Geology and Mineralogy, SB RAS, Novosibirsk, 630090, Russian Federation
Novosibirsk State University, Novosibirsk, 630090, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Far Eastern State Transport University, Khabarovsk, 680021, Russian Federation

Доп.точки доступа:
Moshkina, E. M.; Мошкина, Евгения Михайловна; Seryotkin, Y.; Bovina, A. F.; Бовина, Ася Федоровна; Molokeev, M. S.; Молокеев, Максим Сергеевич; Eremin, E. V.; Еремин, Евгений Владимирович; Belskaya, N.; Bezmaternykh, L. N.; Безматерных, Леонард Николаевич
}
Найти похожие
8.


   
    Dark conductivity and photoconductivity of germanium-sillenite crystals doped with aluminum and boron / A. T. Anistratov [et al.] // Fiz. Tverd. Tela. - 1980. - Vol. 22, Is. 6. - P. 1865-1867. - Cited References: 6 . - ISSN 0367-3294
РУБ Physics, Condensed Matter


WOS
Доп.точки доступа:
Anistratov, A. T.; Vorobev, A. V.; Grekhov, Y. N.; Malyshevskii, N. G.
}
Найти похожие
9.


   
    Destruction of long-range magnetic order in an external magnetic field and the associated spin dynamics in Cu2GaBO5 and Cu2AlBO5 ludwigites / A. A. Kulbakov, R. Sarkar, O. Janson [et al.] // Phys. Rev. B. - 2021. - Vol. 103, Is. 2. - Ст. 024447, DOI 10.1103/PhysRevB.103.024447. - Cited References: 46. - We thank U. Nitzsche for technical assistance. This project was funded in part by the German Research Foundation (DFG) under Grant IN 209/9-1, via Project C03 of the Collaborative Research Center SFB 1143 (project-id 247310070) at the TU Dresden, and the Würzburg-Dresden Cluster of Excellence on Complexity and Topology in Quantum Matter—ct.qmat (EXC 2147, project-id 390858490). O.J. was supported by the Leibniz Association through the Leibniz Competition . - ISSN 2469-9950
   Перевод заглавия: Разрушение дальнего магнитного порядка во внешнем магнитном поле и связанная с ним спиновая динамика в людвигитах Cu2GaBO5 и Cu2AlBO5
Кл.слова (ненормированные):
Aluminum compounds -- Antiferromagnetic materials -- Antiferromagnetism -- Band structure -- Copper compounds -- Crystal structure -- Density functional theory -- Gallium compounds -- Magnetic fields -- Neutron diffraction -- Neutron scattering -- Spin fluctuations -- Spin glass -- Temperature -- Antiferromagnetic exchange -- Antiferromagnetic orderings -- Brillouin zone boundary -- External magnetic field -- Long range magnetic order -- Long-range-ordered state -- Quantum spin systems -- Two-dimensional spin model -- Boron compounds
Аннотация: The quantum spin systems Cu2M′BO5 (M′=Al,Ga) with the ludwigite crystal structure consist of a structurally ordered Cu2+ sublattice in the form of three-leg ladders, interpenetrated by a structurally disordered sublattice with a statistically random site occupation by magnetic Cu2+ and nonmagnetic Ga3+ or Al3+ ions. A microscopic analysis based on density-functional-theory calculations for Cu2GaBO5 reveals a frustrated quasi-two-dimensional spin model featuring five inequivalent antiferromagnetic exchanges. A broad low-temperature 11B nuclear magnetic resonance points to a considerable spin disorder in the system. In zero magnetic field, antiferromagnetic order sets in below TN≈4.1 K and ∼2.4 K for the Ga and Al compounds, respectively. From neutron diffraction, we find that the magnetic propagation vector in Cu2GaBO5 is commensurate and lies on the Brillouin-zone boundary in the (H0L) plane, qm=(0.45,0,−0.7), corresponding to a complex noncollinear long-range ordered structure with a large magnetic unit cell. Muon spin relaxation is monotonic, consisting of a fast static component typical for complex noncollinear spin systems and a slow dynamic component originating from the relaxation on low-energy spin fluctuations. Gapless spin dynamics in the form of a diffuse quasielastic peak is also evidenced by inelastic neutron scattering. Most remarkably, application of a magnetic field above 1 T destroys the static long-range order, which is manifested in the gradual broadening of the magnetic Bragg peaks. We argue that such a crossover from a magnetically long-range ordered state to a spin-glass regime may result from orphan spins on the structurally disordered magnetic sublattice, which are polarized in magnetic field and thus act as a tuning knob for field-controlled magnetic disorder.

Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Держатели документа:
Institut fur Festkorper- und Materialphysik, Technische Universitat Dresden, Dresden, 01069, Germany
Wurzburg-Dresden Cluster of Excellence on Complexity and Topology in Quantum Matter - Ct.qmat, TU Dresden, Dresden, 01069, Germany
Institute for Theoretical Solid State Physics, IFW Dresden, Dresden, 01069, Germany
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok 50, Krasnoyarsk, 660036, Russian Federation
Laboratory for Muon Spin Spectroscopy, Paul Scherrer Institute, Villigen PSI, CH-5232, Switzerland
Institute for Quantum Phenomena in Novel Materials, Helmholtz-Zentrum Berlin fur Materialen und Energie GmbH, Hahn-Meitner-Platz 1, Berlin, 14109, Germany
Max Planck Institute for Chemical Physics of Solids, Nothnitzer Str. 40, Dresden, 01187, Germany
Zavoisky Physical-Technical Institute, FRC Kazan Scientific Center of RAS, Sibirsky tract 10/7, Kazan, 420029, Russian Federation
Fakultat Chemie und Lebensmittelchemie, Technische Universitat Dresden, Dresden, 01069, Germany
Julich Center for Neutron Science at MLZ, Forschungszentrum Julich GmbH, Lichtenbergstra?e 1, Garching, 85748, Germany

Доп.точки доступа:
Kulbakov, A. A.; Sarkar, R.; Janson, O.; Dengre, S.; Weinhold, T.; Moshkina, E. M.; Мошкина, Евгения Михайловна; Portnichenko, P. Y.; Luetkens, H.; Yokaichiya, F.; Sukhanov, A. S.; Eremina, R. M.; Schlender, P.; Schneidewind, A.; Klauss, H. -H.; Inosov, D. S.
}
Найти похожие
10.


   
    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

Смотреть статью,
Scopus,
WoS,
Читать в сети ИФ
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
}
Найти похожие
 1-10    11-20   21-29 
 

Другие библиотеки

© Международная Ассоциация пользователей и разработчиков электронных библиотек и новых информационных технологий
(Ассоциация ЭБНИТ)