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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Baek, Woohyeon, Gromilov, Serey A., Kuklin, Artem, V, Kovaleva, Evgenia A., Fedorov A. S., Sukhikh, Alexander S., Hanfland, Michael, Pomogaev, Vladimir A., Melchakova, Iuliia A., Avramov P. V., Yusenko, Kirill, V
Заглавие : Unique Nanomechanical Properties of Diamond-Lonsdaleite Biphases: Combined Experimental and Theoretical Consideration of Popigai Impact Diamonds
Место публикации : Nano Lett. - 2019. - Vol. 19, Is. 3. - P.1570-1576. - ISSN 1530-6984, DOI 10.1021/acs.nanolett.8b04421. - ISSN 1530-6992(eISSN)
Примечания : Cited References: 38. - The authors thank Dr. Valentin Afanasiev (Sobolev Institute of Geology and Mineralogy, Novosibirsk, Russia) for giving us access to a representative set of impact diamonds from Popigai astrobleme. The authors also acknowledge ID-15B beamline at the European Synchrotron Radiation Facility (ESRF) for providing measurement times and technical support. Dr. Valerio Cerantola (ESRF) is thanked for his kind support with the laser-heating setup. W.B., A.V.K., and P.V.A. acknowledge the National Research Foundation of Republic of Korea for support under grant no. NRF-2017R1A2B4001410.
Предметные рубрики: CARBON
PRESSURES
GRAPHITE
HARDNESS
ORIGIN
Аннотация: For the first time, lonsdaleite-rich impact diamonds from one of the largest Popigai impact crater (Northern Siberia) with a high concentration of structural defects are investigated under hydrostatic compression up to 25 GPa. It is found that, depending on the nature of a sample, the bulk modulus for lonsdaleite experimentally obtained by X-ray diffraction in diamond-anvil cells is systematically lower and equal to 93.3–100.5% of the average values of the bulk moduli of a diamond matrix. Density functional theory calculations reveal possible coexistence of a number of diamond/lonsdaleite and twin diamond biphases. Among the different mutual configurations, separate inclusions of one lonsdaleite (001) plane per four diamond (111) demonstrate the lowest energy per carbon atom, suggesting a favorable formation of single-layer lonsdaleite (001) fragments inserted in the diamond matrix. Calculated formation energies and experimental diamond (311) and lonsdaleite (331) powder X-ray diffraction patterns indicate that all biphases could be formed under high-temperature, high-pressure conditions. Following the equation of states, the bulk modulus of the diamond (111)/lonsdaleite (001) biphase is the largest one among all bulk moduli, including pristine diamond and lonsdaleite.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Serzhantova M. V., Fedorov A. S., Tomilin F. N., Kozhevnikova T. A.
Заглавие : Theoretical Study of Vacancies and Adatoms in White Graphene
Разночтения заглавия :авие SCOPUS: Theoretical study of vacancies and adatoms in white graphene
Место публикации : JETP Letters. - 2011. - Vol. 93, Is. 6. - P.335-338. - ISSN 0021-3640, DOI 10.1134/S0021364011060051
Примечания : Cited References: 35
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Glushchenko G. A., Bulina N. V., Novikov P. V., Bondarenko G. N., Churilov G. N.
Заглавие : Synthesis and properties of plasma-deposited carbon condensates
Разночтения заглавия :авие SCOPUS: Synthesis and Properties of Plasma-Deposited Carbon Condensates
Место публикации : Tech. Phys. Lett.: AMER INST PHYSICS, 2003. - Vol. 29, Is. 11. - P.933-935. - ISSN 1063-7850, DOI 10.1134/1.1631368
Примечания : Cited References: 9
Предметные рубрики: GRAPHITE
Аннотация: Structural data, thermal characteristics, and theoretically calculated binding energies are reported for a graphite condensate obtained by carbon deposition from plasma. It is demonstrated that this condensate can be effectively used in self-propagating high-temperature synthesis processes. (C) 2003 MAIK "Nauka/Interperiodica".
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chernozatonskii L. A., Sorokin P. B., Belova E. E., Bruning J., Fedorov A. S.
Заглавие : Superlattices consisting of "lines" of adsorbed hydrogen atom pairs on graphene
Место публикации : JETP Letters. - 2007. - Vol. 85, Is. 1. - P.77-81. - ISSN 0021-3640, DOI 10.1134/S002136400701016X
Примечания : Cited References: 25
Предметные рубрики: CARBON NANOTUBES
ELECTRON-GAS
GRAPHITE
FILMS
PSEUDOPOTENTIALS
Аннотация: The structures and electron properties of new superlattices formed on graphene by adsorbed hydrogen molecules are theoretically described. It has been shown that superlattices of the (n, 0) zigzag type with linearly arranged pairs of H atoms have band structures similar to the spectra of (n, 0) carbon nanotubes. At the same time. superlattices of the (n, n) type with a "staircase" of adsorbed pairs of H atoms are substantially metallic with a high density of electronic states at the Fermi level and this property distinguishes their spectra from the spectra of the corresponding (n, n) nanotubes. The features of the spectra have the Van Hove form, which is characteristic of each individual superlattice. The possibility of using such planar structures with nanometer thickness is discussed.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Fedorov A. S., Eliseeva N. S., Tomilin F. N., Avramov P. V., Fedorov D. G.
Заглавие : High-capacity electrode material BC3 for lithium batteries proposed by ab initio simulations
Место публикации : Phys. Rev. B: American Physical Society, 2012. - Vol. 85, Is. 19. - Ст.195415. - ISSN 1098-0121, DOI 10.1103/PhysRevB.85.195415
Примечания : Cited References: 22. - We thank the Institute of Computer Modeling (Siberian Division, Russian Academy of Sciences, Russia), the Joint Supercomputer Center of the Russian Academy of Sciences, the supercomputer center of the Institute of Space and Information Technologies of the Siberian Federal University, and the supercomputer center of the Moscow State University (SKIF-MGU) for providing an opportunity to use their computers for performing all calculations. The work was supported by Russian Foundation for Basic Research Grant No. 12-02-00640-a and federal program Grant No. 1.3.2, "Scientific and pedagogical specialists in innovation Russia 2009-2013."
Предметные рубрики: TRANSITION
GRAPHITE
POINTS
CARBON
Аннотация: The absorption energy and diffusion rates of lithium atoms inside graphitelike boron carbide (BC3) crystal are investigated by the ab initio pseudopotential density-functionalmethod using generalized gradient approximation. It is shown that lithium may effectively intercalate this structure with the maximum lithium concentration corresponding to Li2BC3 stoichiometry, which is threefold in comparison to lithium in graphite. The potential barrier values for lithium diffusion both at low and maximum concentration are about 0.19 eV, so lithium atoms inside the BC3 structure can move easily. These findings suggest that boron carbide looks like a good candidate as an anode material in lithium ion batteries.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Kuzubov A. A., Sakai, Seiji, Ohtomo, Manabu, Entani, Shiro, Matsumoto, Yoshihiro, Naramoto, Hiroshi, Eleseeva N. S.
Заглавие : Contact-induced spin polarization in graphene/h-BN/Ni nanocomposites
Место публикации : J. Appl. Phys.: American Institute of Physics, 2012. - Vol. 112, Is. 11. - Ст.114303. - P. - ISSN 0021-8979, DOI 10.1063/1.4767134
Примечания : 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.
Предметные 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]
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Sorokin P. B., Kuzubov A. A.
Заглавие : Ab initio study of hydrogen chemical adsorption on platinum surface/carbon nanotube join system
Место публикации : Phys. Status Solidi B. - 2008. - Vol. 245, Is. 8. - P.1546-1551. - ISSN 0370-1972, DOI 10.1002/pssb.200844155
Примечания : Cited References: 31
Предметные рубрики: WALLED CARBON NANOTUBES
MOLECULAR-DYNAMICS
ROOM-TEMPERATURE
STORAGE
ENERGY
THERMODYNAMICS
GRAPHITE
DENSITY
POINTS
Аннотация: The process of hydrogen chemical adsorption on platinum cluster/single wall carbon nanotube (CNT) join surfaces is modelled at various temperatures and pressures. For that, the adsorption energy of hydrogen atoms on surfaces of both platinum (111) plate and CNT (5,5) or (8,8) types is calculated by density functional theory with the PBE approximation. At various temperatures the hydrogen atom hopping rate on both platinum and CNT surfaces is calculated by the transition state theory. Furthermore the hydrogen hopping rate from the platinum surface to the attached nanotube is obtained by calculation of the total energy profile. It is proved that hydrogen atoms can migrate easily at the platinum surface at all temperatures, but at the CNT surface they can migrate beginning at 400-500 K. By calculation of chemical potentials of hydrogen in gas or on CNT or platinum cluster surfaces the equilibrium density of adsorbed hydrogen was calculated at different temperatures and pressures. It is established that for all temperatures in the range 300-900 K and for all pressures less than 500 bar, the hydrogen is dissociated and chemically adsorbed on the platinum surface very effectively, but surface site occupation by hydrogen on attached CNT surface is rather small. But if CNT vacancies are present in the tube structure and the temperature is lower then 450 K, hydrogen atoms can be adsorbed effectively enough on these vacancies. (C) 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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