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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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