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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Eremkin E. V., Krasnov P. O., Gerasimov V. S., Agren H., Polyutov S. P.
Заглавие : A hybrid quantum–classical theory for predicting terahertz charge-transfer plasmons in metal nanoparticles on graphene
Колич.характеристики :13 с
Место публикации : J. Chem. Phys. - 2024. - Vol. 160, Is. 4. - Ст.044117. - ISSN 00219606 (ISSN), DOI 10.1063/5.0178247. - ISSN 10897690 (eISSN)
Примечания : Cited References: 61. - This study was funded by the Ministry of Science and High Education of Russian Federation, Project No. FSRZ-2023-0006. The calculations of CTPs in specific NP–graphene complexes were performed within the RSF Grant No. 23-12-20007 and the Krasnoyarsk Territorial Foundation for Support of Scientific and R & D Activities, Agreement No. 256. H. Ågren was supported by the Swedish Science Research Council on Contract No. 2022-03405
Аннотация: Metal nanoparticle (NP) complexes lying on a single-layer graphene surface are studied with a developed original hybrid quantum–classical theory using the Finite Element Method (FEM) that is computationally cheap. Our theory is based on the motivated assumption that the carrier charge density in the doped graphene does not vary significantly during the plasmon oscillations. Charge transfer plasmon (CTP) frequencies, eigenvectors, quality factors, energy loss in the NPs and in graphene, and the absorption power are aspects that are theoretically studied and numerically calculated. It is shown the CTP frequencies reside in the terahertz range and can be represented as a product of two factors: the Fermi level of graphene and the geometry of the NP complex. The energy losses in the NPs are predicted to be inversely dependent on the radius R of the nanoparticle, while the loss in graphene is proportional to R and the interparticle distance. The CTP quality factors are predicted to be in the range ~ 10 – 100. The absorption power under CTP excitation is proportional to the scalar product of the CTP dipole moment and the external electromagnetic field. The developed theory makes it possible to simulate different properties of CTPs 3–4 orders of magnitude faster compared to the original FEM or the finite-difference time domain method, providing possibilities for predicting the plasmonic properties of very large systems for different applications.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Sakai S., Entani S., Matsumoto Y., Naramoto, Hiroshi
Заглавие : Ab initio LC-DFT study of graphene, multilayer graphenes and graphite
Место публикации : Chem. Phys. Lett.: Elsevier Science BV, 2011. - Vol. 508, Is. 1-3. - P.86-89. - ISSN 0009-2614, DOI 10.1016/j.cplett.2011.04.016
Примечания : Cited References: 32. - 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.
Предметные рубрики: DENSITY
NANORIBBONS
PERFORMANCE
FUNCTIONALS
FULLERENE
COBALT
FILMS
Аннотация: Atomic structure of graphene, bi-, tri-, tetralayer graphenes and graphite as well was studied using ab initio HSE, LDA and PBE DFT approaches in periodic boundary conditions. Based on comparison of theoretical results with experimental data the performance of the methods was estimated. It was found that long-range corrected HSE potential is the most reliable DFT approximation to reproduce the atomic structure of weakly bound multilayer graphenes and graphite as well. (C) 2011 Elsevier B. V. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kagan M. Y., Mitskan V. A., Korovushkin M. M.
Заглавие : Anomalous superconductivity and superfluidity in repulsive fermion systems
Место публикации : Phys. Usp.: Turpion, 2015. - Vol. 58, Is. 8. - P.733-761. - ISSN 10637869 (ISSN), DOI 10.3367/UFNe.0185.201508a.0785
Примечания : Cited References: 369. - We are grateful to M A Baranov, A V Chubukov, D V Efremov, M V Feigel'man, V V Kabanov, K I Kugel', M S Marienko, N M Plakida, N V Prokorev, A Ya Tzalenchuk, and V V Val'kov for the fruitful discussions and constant attention to our work. The work was supported by the Russian Foundation for Basic Research (project nos. 14-02-00058 and 14-02-31237). M Yu K thanks the Program of Basic Research of the National Research University Higher School of Economics for support. The work of MM K was supported by grant of the President of the Russian Federation (SP-1361.2015.1) and the Dinasty Foundation
Предметные рубрики: HEXAGONAL BORON-NITRIDE
SCANNING-TUNNELING-MICROSCOPY
2-DIMENSIONAL HUBBARD-MODEL
HIGH-TC SUPERCONDUCTIVITY
ELECTRON-ENERGY SPECTRUM
P-WAVE SUPERCONDUCTIVITY
DOUBLE-LAYER GRAPHENE
2D KONDO-LATTICE
GROUND-STATE
TRANSITION-TEMPERATURE
Ключевые слова (''Своб.индексиров.''): anomalous superconductivity--kohn-luttinger mechanism--superfluidity--repulsive fermi gas--hubbard and t-jmodel--shubin vonsovsky model--graphene monolayer--graphene bilayer
Аннотация: We discuss the mechanisms of unconventional superconductivity and superfluidity in 3D and 2D fermionic systems with purely repulsive interaction at low densities. We construct phase diagrams of these systems and find the areas of the superconducting state in free space, as well as on the lattice in the framework of the Fermi-gas model with hard-core repulsion, the Hubbard model, the Shubin-Vonsovsky model, and the t-J model. We demonstrate that the critical superconducting temperature can be greatly increased in the spin-polarized case or in a two-band situation already at low densities. The proposed theory is based on the Kohn-Luttinger mechanism or its generalizations and explains or predicts anomalous p-, d-, and f-wave pairing in various materials, such as high-temperature superconductors, the idealized monolayer and bilayer of doped graphene, heavy-fermion systems, layered organic superconductors, superfluid 3He, spin-polarized 3He mixtures in 4He, ultracold quantum gases in magnetic traps, and optical lattices.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Avramov P., Sakai S., Entani S., Matsumoto Y., Naramoto H., Ohtomo M.
Заглавие : Atomic and Electronic Structure of Graphene- and Multigraphene-based 2D Extended Complex Nanocomposites
Коллективы : International Workshop on Spin Currents
Место публикации : 5th International Workshop on Spin Currents. - 2011. - С. 2-14
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Kuzubov A. A., Sakai S., Ohtomo M., Entani S., Matsumoto Y., Eleseeva N. S., Pomogaev V. A., Naramoto H.
Заглавие : Atomic structure and physical properties of fused porphyrin nanoclusters
Коллективы : JAEA Research fellowship; Russian Scientific Foundation [14-13-00139]
Место публикации : J. Porphyr. Phthalocyanines: World Scientific Publishing, 2014. - Vol. 18, Is. 7. - P.552-568. - ISSN 1088-4246, DOI 10.1142/S1088424614500291. - ISSN 1099-1409
Примечания : 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.
Предметные 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
Ключевые слова (''Своб.индексиров.''): 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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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) : Pudlak M., Pichugin K. N., Nazmitdinov R. G.
Заглавие : Cooperative phenomenon in a rippled graphene: Chiral spin guide
Коллективы : Russian Foundation for Basic Research [14-02-00723]; Vedecka Grantova Agentura MSVVaS SR a SAV [2/0037/13]
Место публикации : Phys. Rev. B: American Physical Society, 2015. - Vol. 92, Is. 20. - Ст.205432. - ISSN 1098-0121, DOI 10.1103/PhysRevB.92.205432. - ISSN 1550-235X(eISSN)
Примечания : 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).
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Popov Z. I., Fedorov D. A., Eliseeva N. S., Serjantova M. V., Kuzubov A. A.
Заглавие : DFT investigation of the influence of ordered vacancies on elastic and magnetic properties of graphene and graphene-like SiC and BN structures
Место публикации : Phys. Status Solidi B. - 2012. - Vol. 249, Is. 12. - P.2549-2552. - ISSN 0370-1972, DOI 10.1002/pssb.201200105
Примечания : 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.
Предметные рубрики: WALLED CARBON NANOTUBES
INITIO MOLECULAR-DYNAMICS
AB-INITIO
DEFECTS
STATE
MONOLAYER
POINTS
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kagan M.Yu., Mitskan V. A., Korovushkin M. M.
Заглавие : Effect of the long-range Coulomb interaction on the phase diagram of the Kohn–Luttinger superconducting state in Idealized graphene
Место публикации : J. Low Temp. Phys.: Springer/Plenum Publishers, 2015. - Vol. - P.1-7. - ISSN 0022, DOI 10.1007/s10909-015-1427-2. - ISSN 15737357(eISSN)
Ключевые слова (''Своб.индексиров.''): unconventional superconductivity--kohn-luttinger mechanism--graphene monolayer
Аннотация: The effect of the long-range Coulomb interaction on the formation of the Kohn–Luttinger superconductivity in monolayer doped graphene is studied disregarding the Van der Waals potential of the substrate and both magnetic and non-magnetic impurities. It is shown that the allowance for the Kohn–Luttinger renormalizations up to the second order in perturbation theory in the on-site Hubbard interaction inclusively, as well as in the intersite Coulomb interaction, significantly affects the interplay between the superconducting phases with the f-wave, p+ip-wave, and d+id-wave symmetries of the order parameter. It is demonstrated that taking Coulomb repulsion of electrons located at the next-nearest neighboring atoms in such a system into account changes qualitatively the phase diagram and enhances the critical temperature of the transition to the superconducting phase.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chernozatonskii L. A., Sorokin P. B.
Заглавие : Electronic superlattices and waveguides based on graphene: structures, properties and applications
Коллективы :
Разночтения заглавия :авие SCOPUS: Electronic superlattices and waveguides based on graphene: Structures, properties and applications
Место публикации : Phys. Status Solidi B. - Vol. 245, Is. 10. - P.2086-2089. - ISSN 0370-1972, DOI 10.1002/pssb.200879578
Примечания : Cited References: 21. - We are grateful to the Joint Supercomputer Center of the Russian Academy of Sciences for the possibility of using a cluster computer for quantum-chemical calculations, to I.V. Stankevich, L. Biro and J. Bruning for fruitful discussions. The geometry of all presented structures was visualized by ChemCraft software (http://www.chemcraftprog.com). This work was supported by the Russian Foundation for Basic Research (project no. 08-02-01096).
Предметные рубрики: PSEUDOPOTENTIALS
GAS
Аннотация: The new class of quasi-2D superlattices based on graphene with periodically adsorbed hydrogen pairs was proposed. The ab initio DFT method was used for optimization of the atomic geometry and electronic structure of propose structures. It was found that the superlattices band gap decreases nonmonotonically with distance between hydrogen pairs. Based on these results we hope that the graphene superlattices can be promising candidates for various nanotechnological applications especially as elements in nanoelectronic devices. (C) 2008 WILEY-VCH Verlag GmBH & Co. KGaA, Weinheim
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11.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Chernozatonskii L.A., Sorokin P.B.
Заглавие : Graphene biribbons: the features of electronic properties
Коллективы : "Fullerenes and Atomic Clusters", Biennial International Workshop
Место публикации : 9th Biennial International Workshop "Fullerenes and Atomic Clusters" (IWFAC 2009): July 6-10, 2009, St Petersburg, Russia : abstracts. - 2009. - Ст.P2.3. - С. 74
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12.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Entani S., Matsumoto Y., Ohtomo M., Avramov P.V., Naramoto H., Seiji Sakai
Заглавие : Growth of graphene on magnetic metal thin films by ultrahigh vacuum chemical vapor deposition
Коллективы : International Workshop on Spin Currents
Место публикации : 5th International Workshop on Spin Currents. - 2011. - С. 1-37
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chernov A. I., Fedotov P. V., Krylov A. S., Vtyurin A. N., Obraztsova E. D.
Заглавие : Heat-induced transformations in coronene - Single-walled carbon nanotube systems
Коллективы : International Workshop on Nanocarbon Photonics and Optoelectronics (4th; 28 July - 1 August, 2014; Polvijärvi, North Karelia, Finland)
Место публикации : J. Nanophoton.: SPIE-Int. Soc. Optical Engineering, 2016. - Vol. 10, Is. 1: Special Section on Nanocarbon Photonics and Optoelectronics. - Ст.012504. - ISSN 19342608 (ISSN), DOI 10.1117/1.JNP.10.012504
Примечания : Cited References: 14
Предметные рубрики: Graphene nanoribbons
Encapsulation
Reactor
Ключевые слова (''Своб.индексиров.''): 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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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Voronin A. S., Ivanchenko F. S., Simunin M. M., Shiverskiy A. V., Aleksandrovsky A. S., Nemtsev I. V., Fadeev Y. V., Karpova D. V., Khartov S. V.
Заглавие : High performance hybrid rGO/ Ag quasi-periodic mesh transparent electrodes for flexible electrochromic devices
Место публикации : Appl. Surf. Sci.: Elsevier Science, 2016. - Vol. 364. - P.931–937. - ISSN 0169-4332, DOI 10.1016/j.apsusc.2015.12.182. - ISSN 1873-5584
Примечания : Cited References: 31
Предметные рубрики: NANOWIRE NETWORKS
GRAPHENE FILMS
OXIDE
OXIDATION
HEATERS
Ключевые слова (''Своб.индексиров.''): quasi-periodic mesh transparent electrode self-organized template--reduced graphene oxide (rgo)--flexible electrochromic device
Аннотация: A possibility of creating a stable hybrid coating based on the hybrid of a reduced graphene oxide (rGO)/ Ag quasi-periodic mesh (q-mesh) coating has been demonstrated. The main advantages of the suggested method are the low cost of the processes and the technology scalability. The Ag q-mesh coating is formed by means of the magnetron sputtering of silver on the original template obtained as a result of quasi-periodic cracking of a silica film. The protective rGO film is formed by low temperature reduction of a graphene oxide (GO) film, applied by the spray-deposition in the solution of NaBH4. The coatings have low sheet resistance (12.3 Ω/sq) and high optical transparency (82.2%). The hybrid coating are characterized by high chemical stability, as well as they show high stability to deformation impacts. High performance of the hybrid coatings as electrodes in the sandwich-system «electrode – electrochromic composition – electrode» has been demonstrated. The hybrid electrodes allow the electrochromic sandwich to function without any visible degradation for a long time, while an unprotected mesh electrode does not allow performing even a single switching cycle.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kagan M. Y., Mitskan V. A., Korovushkin M. M.
Заглавие : High-Tc and Low-Tc superconductivity in electron systems with repulsion
Коллективы : Russian Foundation for Basic Research [14-02-00058, 14-02-31237]; Basic Research Program of the National Research University Higher School of Economics; Dynasty foundation; [SP-1361.2015.1]
Место публикации : J. Supercond. Nov. Magn.: Springer, 2016. - Vol. 29, Is. 4. - P.1043-1048. - ISSN 1557-1939, DOI 10.1007/s10948-016-3384-7. - ISSN 1557-1947(eISSN)
Примечания : Cited References:31. - The authors are grateful to V. V. Val'kov, I. S. Burmistrov, M. V. Feigel'man, and A. Ya. Tzalenchuk for valuable remarks. This work is supported by the Russian Foundation for Basic Research (nos. 14-02-00058 and 14-02-31237). One of the authors (M. Yu. K.) gratefully acknowledges support from the Basic Research Program of the National Research University Higher School of Economics. Another one (M. M. K.) thanks the scholarship SP-1361.2015.1 of the President of Russia and the Dynasty foundation.
Предметные рубрики: Fermion systems
Doped graphene
Hubbard-model
Phase-diagram
Superfluidity
Density
Ключевые слова (''Своб.индексиров.''): unconventional superconductivity--kohn-luttinger mechanism--graphene
Аннотация: We demonstrate the instability of the normal state of purely repulsive fermionic systems towards the transition to the Kohn-Luttinger superconducting state. We construct the superconducting phase diagrams of these systems in the framework of the Hubbard and Shubin-Vonsovsky models on the square and hexagonal lattices. We show that an account for the long-range Coulomb interactions, as well as the Kohn- Luttinger renormalizations, lead to an increase in the critical superconducting temperatures in various materials, such as high-temperature superconductors, idealized monolayer, and bilayer of doped graphene. Additionally, we discuss the role of the structural disorder and the nonmagnetic impurities in superconducting properties of real graphene systems.
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chernozatonskii L.A., Sorokin P.B., Kuzubov A.A., Kvashnin A.G., Kvashnin D.G., Avramov P.V., Yakobson B.I., Sorokin B.P.
Заглавие : Influence of Size Effect on the Electronic and Elastic Properties of Diamond Films with Nanometer Thickness
Место публикации : J. Phys. Chem. C. - 2011. - Vol. 115, Is. 1. - P.132-136. - JAN 13. - ISSN 1932-7447, DOI 10.1021/jp1080687
Примечания : Cited Reference Count: 37. - Гранты: L.A.C. was supported by the Russian Academy of Sciences, program No. 21 and by the Russian Foundation for Basic Research (project no. 08-02-01096). P.B.S. and B.I.Y. acknowledge support by the Office of Naval Research (MURI project). P.V.A. and P.B.S. also acknowledge the collaborative RFBR-JSPS grant no. 09-02-92107-R Phi. We are grateful to the Joint Supercomputer Center of the Russian Academy of Sciences for the possibility of using a cluster computer for quantum chemical calculations. The geometry of all presented structures was visualized by commercial Chem-Craft software.Финансирующая организация: Russian Academy of Sciences [21]; Russian Foundation for Basic Research [08-02-01096]; Office of Naval Research (MURI); RFBR-JSPS [09-02-92107-RPhi]
Предметные рубрики: REVERSIBLE HYDROGENATION
GRAPHENE
GRAPHANE
Atomic structure
Band gaps
Diamond nanocrystals
Elastic properties
Electronic band structure calculation
Energy stability
Experimental data
Hydrogen atoms
Nanometer thickness
Size effects
Theoretical result
Diamond films
Elasticity
Carbon films
Ключевые слова (''Своб.индексиров.''): atomic structure--band gaps--diamond nanocrystals--elastic properties--electronic band structure calculation--energy stability--experimental data--hydrogen atoms--nanometer thickness--size effects--theoretical result--diamond films--elasticity--carbon films
Аннотация: The atomic structure and physical properties of few-layered 111 oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides, are studied using electronic band structure calculations. It was shown that energy stability linearly increases upon increasing of the thickness of proposed structures. All 2D carbon films display direct dielectric band gaps with nonlinear quantum confinement response upon the thickness. Elastic properties of diamanes reveal complex dependence upon increasing of the number of 111 layers. All theoretical results were compared with available experimental data.The atomic structure and physical properties of few-layered 〈111〉 oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides, are studied using electronic band structure calculations. It was shown that energy stability linearly increases upon increasing of the thickness of proposed structures. All 2D carbon films display direct dielectric band gaps with nonlinear quantum confinement response upon the thickness. Elastic properties of diamanes reveal complex dependence upon increasing of the number of 〈111〉 layers. All theoretical results were compared with available experimental data. © 2010 American Chemical Society.
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Fedorov D. G., Sorokin P. B., Sakai S., Entani S., Ohtomo M., Matsumoto Y., Naramoto H.
Заглавие : Intrinsic edge asymmetry in narrow zigzag hexagonal heteroatomic nanoribbons causes their subtle uniform curvature
Место публикации : J. Phys. Chem. Lett. - 2012. - Vol. 3, Is. 15. - P.2003-2008. - ISSN 1948-7185, DOI 10.1021/jz300625t
Примечания : 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.).
Предметные 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
Ключевые слова (''Своб.индексиров.''): 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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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kagan M. Y., Mitskan V. A., Korovushkin M. M.
Заглавие : Kohn-Luttinger superconductivity in monolayer and bilayer semimetals with the Dirac spectrum
Коллективы : RAS Division of Physical Sciences [II.3.1], Russian Foundation for BasicResearch [14-02-00058, 14-02-31237], Russian Federation [MK-526.2013.2], "Dynasty" foundation
Место публикации : J. Exp. Theor. Phys.: MAIK Nauka-Interperiodica / Springer, 2014. - Vol. 119, Is. 6. - P.1140-1149. - ISSN 1063, DOI 10.1134/S1063776114120048. - ISSN 10906509(eISSN)
Примечания : Cited References:70. - This work was performed under the Program of the RAS Division ofPhysical Sciences (project no. II.3.1) and was supported financially bythe Russian Foundation for Basic Research (project nos. 14-02-00058 and14-02-31237) and by the President of the Russian Federation (grant no.MK-526.2013.2). One of the authors (M.M.K.) thanks the "Dynasty"foundation for financial support.
Предметные рубрики: FERMI-SURFACE
REPULSIVE INTERACTIONS
DOPED GRAPHENE
HUBBARD-MODEL
Аннотация: The effect of Coulomb interaction in an ensemble of Dirac fermions on the formation of superconducting pairing in monolayer and bilayer doped graphene is studied using the Kohn-Luttinger mechanism disregarding the Van der Waals potential of the substrate and impurities. The electronic structure of graphene is described using the Shubin-Vonsovsky model taking into account the intratomic, interatomic, and interlayer (in the case of bilayer graphene) Coulomb interactions between electrons. The Cooper instability is determined by solving the Bethe-Saltpeter integral equation. The renormalized scattering amplitude is obtained with allowance for the Kohn-Luttinger polarization contributions up to the second order of perturbation theory in the Coulomb interaction. It plays the role of effective interaction in the Bethe-Salpeter integral equation. It is shown that the allowance for the Kohn-Luttinger renormalizations as well as intersite Coulomb interaction noticeably affects the competition between the superconducting phases with the f-wave and d + id-wave symmetries of the order parameter. It is demonstrated that the superconducting transition temperature for an idealized graphene bilayer with significant interlayer Coulomb interaction between electrons is noticeably higher than in the monolayer case.
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19.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Denisov I.A., Belobrov P. I., Tsegelnik S.S., Shaikhutdinov K. A., Znak D.A., Balaev D. A., Bayukov O. A., Korchagina S.B., Petrakovskaya E. A., Velikanov D. A., Volkov N. V., Gordeev S.K.
Заглавие : Magnetization of diamond-graphene flakes composites
Коллективы : Trends in NanoTechnology
Место публикации : Trends in NanoTechnology (TNT 2009). - 2009
Примечания : This research was supported by RFBR Grants 07-04-01340-а and 08-02-00259-a, ME&S of RF Grant No. 2.2.2.2/5309 and U.S. CRDF Grant RUX0-002-KR-06/BP4M02.
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Fedorov D. A., Popov Z. I., Anan'eva Y. E., Eliseeva N. S., Kuzubov A. A.
Заглавие : Mobility of Vacancies under Deformation and Their Effect on the Elastic Properties of Graphene
Разночтения заглавия :авие SCOPUS: Mobility of vacancies under deformation and their effect on the elastic properties of graphene
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2011. - Vol. 112, Is. 5. - P820-824. - ISSN 1063-7761, DOI 10.1134/S1063776111040042
Примечания : Cited References: 35
Предметные рубрики: WALLED CARBON NANOTUBES
INITIO MOLECULAR-DYNAMICS
AB-INITIO
GRAPHITE SURFACES
DEFECTS
IRRADIATION
HYDROGEN
POINTS
Ключевые слова (''Своб.индексиров.''): 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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