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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) : 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) : Kuzubov A. A., Eliseeva N. S., Krasnov P. O., Tomilin F. N., Fedorov A. S., Lykhin A. O.
Заглавие : Theoretical investigation of the atomic and electronic structure of LixBC3 intercalated compounds
Место публикации : J. Exp. Theor. Phys.: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 114, Is. 6. - P.1018-1021. - ISSN 1063-7761, DOI 10.1134/S1063776112040103
Примечания : Cited References: 23
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
BC3
TRANSITION
CARBON
Аннотация: LixBC3 intercalated compounds with various configurations are studied for their possible application as electrode materials for lithium current sources. For this purpose, the band structure and the density of states were calculated for each structure, and energy stability and possible deformations due to a change in the unit cell volume during intercalation are investigated.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Litasov K. D., Popov Z. I., Gavryushkin P. N., Ovchinnikov S. G., Fedorov A. S.
Заглавие : First-principles calculations of the equations of state and relative stability of iron carbides at the Earth's core pressures
Коллективы : Russian Science Foundation [14-17-00601], Russian Federation under Ministry of Education and Science [MD-500.2013.5, 14.B25.31.0032], Leading Science School program [NSh-2886.2014.2]
Место публикации : Russ. Geol. Geophys.: Elsevier Science, 2015. - Vol. 56, Is. 1-2. - P.164-171. - ISSN 1068, DOI 10.1016/j.rgg.2015.01.010. - ISSN 1878030X(eISSN)
Примечания : Cited References:50. - The study was supported by the Russian Science Foundation (grant no. 14-17-00601) and a grant for young scientists from the President of the Russian Federation (MD-500.2013.5) under a project of the Ministry of Education and Science (no. 14.B25.31.0032). The work of S.G. Ovchinnikov and Z.I. Popov was also supported by the Leading Science School program (no. NSh-2886.2014.2).
Предметные рубрики: AUGMENTED-WAVE METHOD
Fe-C SYSTEM
AB-INITIO
OF-STATE
CARBON
MANTLE
Ключевые слова (''Своб.индексиров.''): iron carbide--earth's core--first-principles calculations--density--bulk--modulus--magnetic moment
Аннотация: Recent experimental studies have demonstrated that Fe3C is more stable than Fe7C3 under PT-conditions of the Earth's core. Theoretical calculations at 0 K, in turn, show the possible stability of Fe2C at the core pressures. Therefore, a theoretical modeling of iron carbides at 100 GPa, Fe2C loses its magnetic moment. Assuming carbon to be the only light element in the system, the first-principles calculations yield 2.7-2.9 and 2.0-2.2 wt.% C at the boundary of the inner core at 5000 and 7000 K, respectively.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bataleva, Yu. V., Palyanov, Yu. N., Borzdov, Yu. M., Bayukov O. A., Sobolev N. V.
Заглавие : Interaction of iron carbide and sulfur under P–T conditions of the lithospheric mantle
Коллективы : Russian Foundation for Basic Research [14-05-31061], Council for Grants and Support of the Leading Scientific Schools of the President of the Russian Federation [NSh 2024.2014.5]
Место публикации : Dokl. Earth Sci.: MAIK Nauka-Interperiodica / Springer, 2015. - Vol. 463, Is. 1. - P.707-711. - ISSN 1028-334X, DOI 10.1134/S1028334X15070077
Примечания : This study was supported by the Russian Foundation for Basic Research (project no. 14-05-31061) and by the Council for Grants and Support of the Leading Scientific Schools of the President of the Russian Federation (NSh 2024.2014.5).
Предметные рубрики: MINERAL INCLUSIONS
DIAMOND
CARBON
EVOLUTION
CORES
Аннотация: Experimental studies were performed in the Fe3C–S system at P = 6.3 GPa, T = 900–1600°C, and t = 18–20 h. The study aimed to characterize the conditions of iron carbide stability in a reduced lithospheric mantle and to reveal the possibility of the formation of elemental carbon by the interaction of iron carbide and sulfur. It was found that the reaction at T 1200°C proceeds with the formation of a pyrrhotite–graphite assemblage by the following scheme: 2Fe3C + 3S2 → 6FeS + 2C0. The crystallization of graphite at T 1200°C is accompanied by the generation of sulfide and metal–sulfide melts and via 2Fe3C + 3S2 → 6[Fe–S(melt) + Fe–S–C(melt)] + 2C(graphite)0 reaction. Resulting from the carbon-generating reactions, not only graphite crystallized in sulfide or metal–sulfide melts, but the growth of diamond also takes place. The obtained data allow one to consider cohenite as a potential source of carbon in the processes of diamond and graphite crystallization under the conditions of a reduced lithospheric mantle. The interaction of iron carbide and sulfur under which carbon extraction proceeds may be one of possible processes of the global carbon cycle. © 2015, Pleiades Publishing, Ltd
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chernozatonskii L. A., Sorokin P. B., Bruning J. W.
Заглавие : Two-dimensional semiconducting nanostructures based on single graphene sheets with lines of adsorbed hydrogen atoms
Место публикации : Appl. Phys. Lett. - 2007. - Vol. 91, Is. 18. - Ст.183103. - ISSN 0003-6951, DOI 10.1063/1.2800889
Примечания : Cited References: 24
Предметные рубрики: CARBON
GAS
Ключевые слова (''Своб.индексиров.''): electronic properties--energy gap--graphite--hydrogen--semiconductor materials--superlattices--electronic spectra--graphene sheets--quasi-two-dimensional heterostructures--semiconducting nanostructures--nanostructured materials
Аннотация: It is shown that lines of adsorbed hydrogen pair atoms divide the graphene sheet into strips and form hydrogen-based superlattice structures (2HG-SL). We show that the formation of 2HG-SL changes the electronic properties of graphene from semimetal to semiconductor. The electronic spectra of "zigzag" (n,0) 2HG-SL is similar to that of (n,0) carbon nanotubes and have a similar oscillation of band gap with n, but with nonzero minimal values. The composite dual-periodic (n,0)+(m,0) 2HG-SLs of zigzag strips are analyzed, with the conclusion that they may be treated as quasi-two-dimensional heterostructures. (C) 2007 American Institute of Physics.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Frolov G. I., Zhigalov V. S., Mal'tsev V. K.
Заглавие : Temperature effect on structural transformations in nanocrystalline cobalt films
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2000. - Vol. 42, Is. 2. - P334-336. - ISSN 1063-7834, DOI 10.1134/1.1131208
Примечания : Cited References: 11
Предметные рубрики: IRON FILMS
CARBON
Аннотация: The effect of annealing temperature on the structure and magnetic properties of nanocrystalline cobalt films has been studied by nuclear magnetic resonance (NMR) and magnetometric (vibrational magnetometer) techniques. Interpretation of the experimental data demonstrates that the initial films have an amorphous-like structure due to the high degree of disordering in the intergranular regions and nanoparticles. This structure transforms into the equilibrium polycrystalline state through the formation of a number of intermediate phases. (C) 2000 MAIK "Nauka/ Interperiodica".
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Churilov G. N., Korets A. Y., Titarenko Y. N.
Заглавие : Preparation of fullerenes and nanotubes in coal plasma jet in kilohertz frequency range
Место публикации : Zhurnal Tek. Fiz.: MEZHDUNARODNAYA KNIGA, 1996. - Vol. 66, Is. 1. - P191-194. - ISSN 0044-4642
Примечания : Cited References: 6
Предметные рубрики: SPECTRA
CARBON
WOS
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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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