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A hybrid quantum–classical theory for predicting terahertz charge-transfer plasmons in metal nanoparticles on graphene / A. S. Fedorov, E. V. Eremkin, P. O. Krasnov [et al.] // J. Chem. Phys. - 2024. - Vol. 160, Is. 4. - Ст. 044117, DOI 10.1063/5.0178247. - 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 . - ISSN 0021-9606. - ISSN 1089-7690
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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Держатели документа:
International Research Center of Spectroscopy and Quantum Chemistry, Siberian Federal University, 660041 Krasnoyarsk, Russia
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, Russia
Institute of Computational Modeling SB RAS, 660036 Krasnoyarsk, Russia
Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala, Sweden

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Eremkin, E. V.; Krasnov, P. O.; Gerasimov, V. S.; Agren, H.; Polyutov, S. P.
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A way for targeted synthesis of higher manganese silicides: a new Mn17Si30 phase and its distinctive features / I. A. Tarasov [et al.] // Nanostructures: physics and technology : proc. 26th Int. symp. - 2018. - P. 209-210. - Cited References: 3 . - ISBN 978-985-7202-35-5

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Доп.точки доступа:
Tarasov, I. A.; Тарасов, Иван Анатольевич; Visotin, M. A.; Высотин, Максим Александрович; Solovyov, L. A.; Соловьев, Леонид Александрович; Fedorov, A. S.; Федоров, Александр Семенович; Yakovlev, I. A.; Яковлев, Иван Александрович; Tarasov, A. S.; Тарасов, Антон Сергеевич; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Nanostructures: Physics and Technology, International Symposium(26 ; 2018 ; June ; 18-22 ; Minsk, Belarus); Институт физики им. Б. И. Степанова НАН Беларуси; Санкт-Петербургский национальный исследовательский Академический университет Российской академии наук; Физико-технический институт им. А.Ф. Иоффе РАН; Научно-технологический центр микроэлектроники и субмикронных гетероструктур Российской академии наук
}
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A way for targeted synthesis of higher manganese silicides: a new Mn17Si3O phase and its distinctive features / I. A. Tarasov [et al.] // International school/workshop on actual problems of condensed matter physics : Program. Book of abstracts / ed. S. G. Ovchinnikov. - Norilsk, 2018. - P. 14-15 . - ISBN 978-5-904603-08-3

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Доп.точки доступа:
Ovchinnikov, S. G. \ed.\; Овчинников, Сергей Геннадьевич; Tarasov, I. A.; Тарасов, Иван Анатольевич; Visotin, M. A.; Высотин, Максим Александрович; Kuznetsova, T. V.; Solovyov, L. A.; Соловьев, Леонид Александрович; Fedorov, A. S.; Федоров, Александр Семенович; Yakovlev, I. A.; Яковлев, Иван Александрович; Tarasov, A. S.; Тарасов, Антон Сергеевич; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Federal Research Center KSC SB RAS; Kirensky Institute of Physics; Research Institute of Agriculture and Ecology of the Arctic; Siberian Federal Univercity
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Ab initio and empirical modeling of lithium atoms penetration into silicon / N. S. Mikhaleva [et al.] // Comput. Mater. Sci. - 2015. - Vol. 109. - P. 76-83, DOI 10.1016/j.commatsci.2015.06.024. - Cited References: 69. - The authors would like to thank the Institute of Computational Modeling SB RAS, Krasnoyarsk, Information Technology Centre Novosibirsk State University, for providing access to their computational resources. The reported study was supported by RFBR, research project No. 14-02-31071, 14-02-31309, 12-02-00640, by the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (project No. NSh-2886.2014.2), Increase Competitiveness Program of NUST "MISiS" (No. K2-2015-033). The authors also would like to thank Prof. Stephan Irle and L.R. Moskvina for fruitful discussions and helpful ideas. . - ISSN 0927-0256

РУБ Materials Science, Multidisciplinary
Рубрики:
LONG CYCLE LIFE
   CORE-LEVEL SPECTROSCOPY
   CARBON-COATED SILICON
   AUGMENTED-WAVE METHOD
   ION BATTERIES
   MOLECULAR-DYNAMICS
   INTERATOMIC POTENTIALS
   ELECTRONIC-STRUCTURE
   CRYSTALLINE SILICON
   SI(100)2X1 SURFACE
Кл.слова (ненормированные):
Li-ion batteries -- Silicon -- Surface diffusion -- Li diffusion -- Density functional theory -- Molecular dynamics
Аннотация: A process of lithium atoms penetration into silicon (1 0 0) subsurface layers was investigated with the help of DFT method. It was shown that, while the concentration of lithium adatoms on reconstructed (1 0 0) silicon surface is low, the bonding energy of lithium atoms in the subsurface layers is smaller than the bonding energy on the surface, so lithium atoms are unlikely to migrate into the crystal. When the (1 0 0) silicon surface is covered by 2 layers of lithium, migration into the subsurface layer becomes favorable. In addition to this, the reconstruction of the surface changes to the form with symmetric dimers as the concentration increases. Thus, all possible lithium migration paths become energy-wise equal, so the rate of lithium atom transfer into silicon crystal rises. In addition to the ab initio calculations, an ad-hoc empirical interatomic potential was developed and the kinetics of lithium diffusion into silicon were studied. It was shown that lithium penetration proceeds in a layer-by-layer way with a sharp border between undoped and lithiated silicon. This is accounted for the fact that, once a tetrahedral interstice is occupied by a lithium atom, the migration barriers between the adjacent interstices become lower and the rate of diffusion increases. © 2015 Elsevier B.V. All rights reserved.

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Держатели документа:
L.V. Kirensky Institute of Physics SB RAS, 50 bld. 38 Akademgorodok, Krasnoyarsk, Russian Federation
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, Russian Federation
National University of Science and Technology MISiS, 4 Leninskiy pr., Moscow, Russian Federation

Доп.точки доступа:
Mikhaleva, N. S.; Михалева, Наталья Сергеевна; Visotin, M. A.; Popov, Z. I.; Попов, Захар Иванович; Kuzubov, A. A.; Кузубов, Александр Александрович; Fedorov, A. S.; Федоров, Александр Семенович
}
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    Kuzubov, A. A.
    Ab initio investigation of a new boron nitride allotrope / A. A. Kuzubov, L. V. Tikhonova, A. S. Fedorov // Phys. Status Solidi B. - 2014. - Vol. 251, Is. 6. - P. 1282-1285, DOI 10.1002/pssb.201350389. - Cited References: 31. - We acknowledge support of the Russian Foundation for Basic Research through Grant No. 12-02-00640. Also, we thank the Institute of Computer Modeling (Siberian Division, Russian Academy of Sciences, Krasnoyarsk), the Joint Supercomputer Center of the Russian Academy of Sciences (Moscow), the computer cluster "Chebyshev" of the Moscow State University (Moscow), and the supercomputer of the Institute of Space and Information Technologies of the Siberian Federal University for providing an opportunity to use their computers for performing all calculations. . - ISSN 0370-1972. - ISSN 1521-3951
Рубрики:
AUGMENTED-WAVE METHOD
   MOLECULAR-DYNAMICS
   TRANSITION
   METALS
Кл.слова (ненормированные):
boron nitride -- computational materials science -- density functional theory -- elastic properties -- superhard materials
Аннотация: A new allotropic superhard and superdense structure of sp3-bonded boron nitride (hP3-BN) is proposed. Geometric electronic, elastic, and optical properties of the structure are investigated by density functional theory generalized gradient approximation (DFT-GGA) calculations. It is shown that the structure is an insulator with a band gap of 5.06 eV; is density is 5.03% higher than that of cubic boron nitride (c-BN) and its bulk modulus is 2.25% higher than that of c BN. The calculated hP3-BN refractive index in the range 200-800 nm is significantly higher than the indexes of diamond and all known carbon allotropes, expect for the analogous carbon h-P3 structure, and it has a large optical dispersion. In the range above 800 nm the refractive index changes from 2.60 to 2.35. (C) WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Inst Phys, Krasnoyarsk 660036, Russia
Krasnoyarsk Railway Transport Inst, Krasnoyarsk 660028, Russia

Доп.точки доступа:
Tikhonova, L. V.; Fedorov, A. S.; Федоров, Александр Семенович; Кузубов, Александр Александрович; Russian Foundation for Basic Research [12-02-00640]
}
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Fedorov, A. S.
Ab initio investigations of nanostructures for their application as nanostructured thermoelectric materials / A. S. Fedorov, M. A. Visotin // International school/workshop on actual problems of condensed matter physics : Program. Book of abstracts / ed. S. G. Ovchinnikov. - Norilsk, 2018. - P. 18 . - ISBN 978-5-904603-08-3

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Доп.точки доступа:
Ovchinnikov, S. G. \ed.\; Овчинников, Сергей Геннадьевич; Visotin, M. A.; Высотин, Максим Александрович; Федоров, Александр Семенович; Federal Research Center KSC SB RAS; Kirensky Institute of Physics; Research Institute of Agriculture and Ecology of the Arctic; Siberian Federal Univercity
}
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Fedorov, A. S.
Ab initio study of hydrogen chemical adsorption on platinum surface/carbon nanotube join system / A. S. Fedorov, P. B. Sorokin, A. A. Kuzubov // Phys. Status Solidi B. - 2008. - Vol. 245, Is. 8. - P. 1546-1551, DOI 10.1002/pssb.200844155. - Cited References: 31 . - ISSN 0370-1972

РУБ Physics, Condensed Matter
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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Держатели документа:
[Fedorov, Alexander S.
Sorokin, Pavel B.
Kuzubov, Alexander A.] LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Fedorov, Alexander S.] Moscow Railroad Transport Engn Inst, Krasnoyarsk 660028, Russia
[Sorokin, Pavel B.
Kuzubov, Alexander A.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
ИФ СО РАН
Kirensky Institute of Physics, Akademgorodok, 660036 Krasnoyarsk, Russian Federation
Railroad Transport Institute, 660028 Krasnoyarsk, Russian Federation
Siberian Federal University, 79 Svobodniy av, 660041 Krasnoyarsk, Russian Federation

Доп.точки доступа:
Sorokin, P. B.; Kuzubov, A. A.; Кузубов, Александр Александрович; Федоров, Александр Семенович
}
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Ab-initio investigation of hydrogen absorption by magnesium nanoparticles [Text] / A. S. Fedorov, G. N1. Churilov [et al.] // Carbon Nanomaterials in Clean-Energy Hydrogen Systems : Proceedings of the NATO Advanced Research Workshop on Using Carbon Nanomaterials in Clean-Energy Hydrogen Systems Sudak, Crimea, Ukraine 22–28 September 2007 / red. Baranowski, B.; Zaginaichenko, S.; Schur, D.; Skorokhod, V.; Veziroglu, A. : Springer, 2008. - P603-610. - (SNATO Science for Peace and Security Series Subseries: NATO Science for Peace and Security Series C: Environmental Security), DOI 10.1007/978-1-4020-8898-8_75 . - ISBN 1874-6519

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Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Churilov, G. N.; Чурилов, Григорий Николаевич; Kuzubov, A.A.; Serjantova, M.V.; "Carbon Nanomaterials in Clean-Energy Hydrogen Systems", national conference(2008 ; Sep. ; 22-28 ; Sudak, Crimea)
}
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Fedorov, A. S.
Ab-initio investigation of thermoactivated directional transport of hydrogen molecules inside narrow carbon nanotubes / A. S. Fedorov, A. F. Sadreev // Phys. Status Solidi B. - 2009. - Vol. 246: 23rd Winterschool on Electronic Properties of Novel Materials (MAR 14, 2009, Kirchberg, GERMANY), Is. 11. - P. 2598-2601, DOI 10.1002/pssb.200982285. - Cited References: 21. - A.S.Fedorov thanks the Institute of Computer Modeling (Krasnoyarsk, Russia) and the Joint Supercomputer Center (Moscow) for an assistence in quantum chemical calculations. . - ISSN 0370-1972

РУБ Physics, Condensed Matter
Рубрики:
DIFFUSION
ENERGY
Аннотация: Using the pseudopotential DFT and the empirical potential methods we calculate the potential acting to the hydrogen molecules in narrow single-wall carbon nanotubes (SWCNT) (6,0),(7,0) and (3,3). The potential forms a goffered potential surface and can be approximated as V(z, r, phi) approximate to V(0) sin(2 pi z/a) + V(r). We show that in these SWCNTs transport of molecules is given mainly by thermoactivated hoppings between minima of the periodic potential along the tube axis. Taking into account that hydrogen density distribution inside nanotube is stationary and assuming the temperature is changed linearly along the SWCNT length we show that the H(2) density is sufficiently variated, especially for the case of (6,0)SWCNT where the density on both SWCNT ends are different at similar to 30 times when the temperature is changed along the SWCNT from 300K to 1200K. Suppose that H2 molecules can penetrate in the both open SWCNT ends, the molecules would move in the direction of the temperature decreasing. This effect may be used potentially to build up a molecular pump driven by the temperature gradient along narrow nanotube. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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Держатели документа:
[Fedorov, A. S.
Sadreev, A. F.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
[Fedorov, A. S.] Krasnoyarsk Railway Transport Inst, Krasnoyarsk 660028, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, 660036 Krasnoyarsk, Russian Federation
Krasnoyarsk Railway Transport Institute, 660028 Krasnoyarsk, Russian Federation

Доп.точки доступа:
Sadreev, A. F.; Садреев, Алмаз Фаттахович; Федоров, Александр Семенович
}
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10.

Ab-initio investigation of thermoactivated directional transport of hydrogen molecules inside narrow carbon nanotubes / A. S. Fedorov, A. F. Sadreev // Physica status solidi B - Basic Solid State Physics. - 2009. - Т. 246, № 11-12. - P. 2598-2601, DOI 10.1002/pssb.200982285 . - ISSN 0370-1972. - ISSN 1521-3951

ГРНТИ

РИНЦ
Держатели документа:
Kirensky Institute of Physics,Siberian Division,Russian Academy of Sciences
Krasnoyarsk Railway Transport Institute
Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Sadreev, A. F.; Садреев, Алмаз Фаттахович
}
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11.

ZEIN, N. E.
ABINITIO CALCULATIONS OF PHONON FREQUENCIES AND DIELECTRIC-CONSTANTS IN A(4)B(6) COMPOUNDS / N. E. ZEIN, V. I. ZINENKO, A. S. FEDOROV // Phys. Lett. A. - 1992. - Vol. 164, Is. 1. - P. 115-119, DOI 10.1016/0375-9601(92)90916-A. - Cited References: 20 . - ISSN 0375-9601

РУБ Physics, Multidisciplinary
Рубрики:
IV-VI COMPOUNDS
CRYSTAL-STRUCTURE
Аннотация: The transverse and longitudinal optical frequencies at q = 0, the dielectric constant and the effective charges are calculated for the A4B6 type family of the semiconducting compounds GeTe, SnTe and PdTe. The calculations are performed in the framework of the density functional method with the use of the norm-conserving "first-principles" pseudopotentials. The estimated ferroelectric phase transition temperatures and a number of other calculated quantities turned out to be in good agreement with the experimental data. The variations of the electronic structure in the row PbTe-GeTe, which promote the ferroelectric phase transition for GeTe, are discussed.

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Держатели документа:
LV KIRENSKY PHYS INST,KRASNOYARSK 660036,USSR
ИФ СО РАН

Доп.точки доступа:
ZINENKO, V. I.; Зиненко, Виктор Иванович; FEDOROV, A. S.; Федоров, Александр Семенович
}
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12.

About the nature of induced anisotropy in amotphous Co-P films / G. S. Patrin [et al.] // Workshop "Trends in Nanomechanics and Nanoengineering" : book of abstracts / предс. сем. K. S. Aleksandrov ; зам. предс. сем.: G. S. Patrin, S. G. Ovchinnikov ; чл. лок. ком.: N. N. Kosyrev, A. S. Fedorov [et al]. - 2009. - P. 30

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Доп.точки доступа:
Aleksandrov, K. S. \предс. сем.\; Александров, Кирилл Сергеевич; Patrin, G. S. \зам. предс. сем.\; Патрин, Геннадий Семёнович; Ovchinnikov, S. G. \зам. предс. сем.\; Овчинников, Сергей Геннадьевич; Kosyrev, N. N. \чл. лок. ком.\; Косырев, Николай Николаевич; Fedorov, A. S. \чл. лок. ком.\; Федоров, Александр Семенович; Patrin, G. S.; Chzhan, A. V.; Чжан, Анатолий Владимирович; Kiparisov, S. Ya.; Кипарисов, Семен Яковлевич; Seredkin, V. A.; Середкин, Виталий Александрович; Palchik, M. G.; Пальчик, Марина Геннадьевна; "Trends in Nanomechanics and Nanoengineering", workshop(2009 ; Aug. ; 24-28 ; Krasnoyarsk); Сибирский федеральный университет; Институт физики им. Л.В. Киренского Сибирского отделения РАН
}
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13.

Fedorov, A. S.
Analysis of hydrogen adsorption in the bulk and on the surface of magnesium nanoparticles / A. S. Fedorov, M. V. Serzhantova, A. A. Kuzubov // J. Exp. Theor. Phys. - 2008. - Vol. 107, Is. 1. - P. 126-132, DOI 10.1134/S1063776108070121. - Cited References: 15. - This study was supported financially by the Russian Foundation for Basic Research ( project no. 06-02-16132). The authors are also grateful to the Institute of Computer Modeling of the Siberian Branch of the Russian Academy of Science for providing a cluster computer on which all quantum-chemistry calculations were performed. . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
MOLECULAR-DYNAMICS
TRANSITION
METALS
Кл.слова (ненормированные):
Adsorption -- Gas adsorption -- Hydrogen -- Light metals -- Magnesium -- Nonmetals -- Hydrogen adsorption -- Magnesium hydrides -- Magnesium printing plates
Аннотация: The stability of magnesium hydride (MgH (x) ) nanoparticles (x = 0.5,...,2) is investigated using ab initio calculations. It is shown that for a nanoparticle diameter of D similar to 5 nm, the internal pressure becomes lower than 3 kbar; for this reason, the structure of hydride nanoparticles coincides with the structure of this hydride in crystalline form. It is found that the phase of partly saturated MgH (x) hydrides (x < 2) must decompose into the phase of pure hcp magnesium and the alpha phase of MgH(2). The frequencies of jumps of hydrogen atoms within the hcp phase of magnesium and in the alpha phase of MgH(2) are calculated; it is shown that slow diffusion of hydrogen in magnesium is due to the large height of potential barriers for motion of hydrogen within MgH(2). To attain high diffusion rates, the structures of Mg(53)Sc and Mg(53)Ti crystals and their hydrides are calculated. It is found that the frequency of jumps of H atoms in Mg(53)ScH(108) near the Sc atoms does not noticeably change as compared to the frequency of jumps in the alpha phase of MgH(2), while the frequency of jumps in Mg(53)TiH(108) near Ti atoms is higher by approximately a factor of 2.5 x 10(6). This means that diffusion in manganese hydride with small admixtures of titanium atoms must be considerably eased. Chemical dissociation of hydrogen molecules on the (0001) surface of hcp magnesium, on the given surface with adjoined individual Ti atoms, and on the surface of a one-layer titanium cluster on the given surface of magnesium is investigated. It is found that dissociation of hydrogen at solitary titanium atoms, as well as on the surface of a Ti cluster, is facilitated to a considerable extent as compared to pure magnesium. This should also sharply increase the hydrogen adsorption rate in magnesium nanoparticles.

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Держатели документа:
[Fedorov, A. S.
Kuzubov, A. A.] Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Serzhantova, M. V.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660028, Russia
ИФ СО РАН
Kirenskii Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Akademgorodok, Krasnoyarsk, 660028, Russian Federation

Доп.точки доступа:
Serzhantova, M. V.; Kuzubov, A. A.; Кузубов, Александр Александрович; Федоров, Александр Семенович
}
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14.

Application of inelastic electron scattering cross sections for quantitative analysis / A. S. Parshin [et al.] // Workshop "Trends in Nanomechanics and Nanoengineering" : book of abstracts / предс. сем. K. S. Aleksandrov ; зам. предс. сем.: G. S. Patrin, S. G. Ovchinnikov ; чл. лок. ком.: N. N. Kosyrev, A. S. Fedorov [et al]. - 2009. - P. 20

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Доп.точки доступа:
Aleksandrov, K. S. \предс. сем.\; Александров, Кирилл Сергеевич; Patrin, G. S. \зам. предс. сем.\; Патрин, Геннадий Семёнович; Ovchinnikov, S. G. \зам. предс. сем.\; Овчинников, Сергей Геннадьевич; Kosyrev, N. N. \чл. лок. ком.\; Косырев, Николай Николаевич; Fedorov, A. S. \чл. лок. ком.\; Федоров, Александр Семенович; Parshin, A. S.; Kushenkov, S. A.; Aleksandrova, G. A.; Александрова, Галина Алексеевна; Dolbak, A. E.; Pchelyakov, O. P.; Olshanetsky, B. Z.; Ovchinnikov, S. G.; "Trends in Nanomechanics and Nanoengineering", workshop(2009 ; Aug. ; 24-28 ; Krasnoyarsk); Сибирский федеральный университет; Институт физики им. Л.В. Киренского Сибирского отделения РАН
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15.

Atomic structure and electronic properties of beta-phase silicon nanowires / V. A. Demin [et al.] // Workshop "Trends in Nanomechanics and Nanoengineering" : book of abstracts / предс. сем. K. S. Aleksandrov ; зам. предс. сем.: G. S. Patrin, S. G. Ovchinnikov ; чл. лок. ком.: N. N. Kosyrev, A. S. Fedorov [et al]. - 2009. - P. 36

Материалы семинара

Доп.точки доступа:
Aleksandrov, K. S. \предс. сем.\; Александров, Кирилл Сергеевич; Patrin, G. S. \зам. предс. сем.\; Патрин, Геннадий Семёнович; Ovchinnikov, S. G. \зам. предс. сем.\; Овчинников, Сергей Геннадьевич; Kosyrev, N. N. \чл. лок. ком.\; Косырев, Николай Николаевич; Fedorov, A. S. \чл. лок. ком.\; Федоров, Александр Семенович; Demin, V. A.; Sorokin, P. B.; Avramov, P. V.; Аврамов, Павел Вениаминович; Chernozatonskii, L. A.; "Trends in Nanomechanics and Nanoengineering", workshop(2009 ; Aug. ; 24-28 ; Krasnoyarsk); Сибирский федеральный университет; Институт физики им. Л.В. Киренского Сибирского отделения РАН
}
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16.

Band-gap unification of partially Si-substituted single-wall carbon nanotubes / P. V. Avramov [et al.] // Phys. Rev. B. - 2006. - Vol. 74, Is. 24. - Ст. 245417, DOI 10.1103/PhysRevB.74.245417. - Cited References: 72 . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
SILICON-CARBIDE NANOTUBES
   DENSITY-FUNCTIONAL THEORY
   TOTAL-ENERGY CALCULATIONS
   WAVE BASIS-SET
   ELECTRONIC-STRUCTURE
   AB-INITIO
   NANORODS
   EXCITATIONS
   TRANSITION
   NANOWIRES
Аннотация: The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the local-density approximation (LDA) plane wave band structure calculations. Consecutive substitution of carbon atoms by Si leads to a gap opening in the energetic spectrum of the metallic (8,8) SWCNT with approximately quadratic dependence of the band gap upon the Si concentration. The same substitution for the semiconductor (10,0) single wall carbon nanotubes (SWCNT) results in a band gap minimum (0.27 eV) at similar to 25% of Si concentration. In the Si concentration region of 12-18 %, both types of nanotubes have less than 0.5 eV direct band gaps at the Gamma-Gamma point. The calculation of the chiral (8,2) SWSi0.15C0.85NT system gives a similar (0.6 eV) direct band gap. The regular distribution of Si atoms in the atomic lattice is by similar to 0.1 eV/atom energetically preferable in comparison with a random distribution. Time dependent density functional theory (DFT) calculations showed that the silicon substitution sufficiently increases (roughly by one order of magnitude) the total probability of optical transitions in the near infrared region, which is caused by the opening of the direct band gap in metallic SWCNTs, the unification of the nature and energy of the band gaps of all SWCNT species, the large values of Si3p parallel to r parallel to Si3s radial integrals and participation of Si3d states in chemical bonding in both valence and conductance bands.

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Держатели документа:
Japan Atom Energy Res Inst, Adv Sci Res Ctr, Takasaki Branch, Takasaki, Gumma 3701292, Japan
RAS, SB, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
RAS, Inst Biochem Phys, Moscow 119991, Russia
AIST, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan
Kyoto Univ, Dept Energy Sci & Technol, Sakyo Ku, Kyoto 6068501, Japan
ИФ СО РАН
Takasaki-branch, Advanced Science Research Center, Japan Atomic Energy Agency, Takasaki, 370-1292, Japan
L.V. Kirensky Institute of Physics SB RAS, 660036 Krasnoyarsk, Russian Federation
Institute of Biochemical Physics of RAS, 119991 Moscow, Russian Federation
Research Institute for Computational Science, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, 305-8568, Japan
Department of Energy Science and Technology, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Sorokin, P. B.; Fedorov, A. S.; Федоров, Александр Семенович; Fedorov, D. G.; Maeda, Y.
}
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17.

Calculating the energy of vacancies and adatoms in a hexagonal SiC monolayer / A. A. Kuzubov [et al.] // Russ. J. Phys. Chem. A. - 2012. - Vol. 86, Is. 7. - P. 1091-1095, DOI 10.1134/S0036024412070138. - Cited References: 21 . - ISSN 0036-0244

РУБ Chemistry, Physical
Рубрики:
INITIO MOLECULAR-DYNAMICS
ELECTRONIC-PROPERTIES
ABSORPTION-SPECTRA
Кл.слова (ненормированные):
silicon carbide -- defects -- adatoms -- density functional method
Аннотация: It is noted that the development of semiconductor SiC-electronics is prevented by a low quality of grown silicon carbide single crystals. It is found that structural defects of a substrate penetrating into an epitaxial layer upon subsequent homoepitaxial growth can considerably degrade a device's characteristics. We investigate the effect of the deformation of a hexagonal SiC monolayer on vacancy stability and material properties, and study the processes of silicon and carbon adatom migration over a surface of SiC.

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Публикация на русском языке Расчет энергии вакансий и адатомов в монослое гексагонального SiC [Текст] / А. А. Кузубов [и др.] // Журн. физ. химии. - 2012. - Т. 86 № 7. - С. 1207-1211

Держатели документа:
[Kuzubov, A. A.
Eliseeva, N. S.
Tomilin, F. N.
Tolstaya, A. V.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Kuzubov, A. A.
Krasnov, P. O.
Tomilin, F. N.
Fedorov, A. S.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Kuzubov, A. A.
Krasnov, P. O.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Eliseeva, N. S.; Krasnov, P. O.; Краснов, Павел Олегович; Tomilin, F. N.; Томилин, Феликс Николаевич; Fedorov, A. S.; Федоров, Александр Семенович; Tolstaya, A. V.
}
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18.

Charge transfer plasmons in the arrays of nanoparticles connected by conductive linkers / A. S. Fedorov, M. A. Visotin, V. S. Gerasimov [et al.] // J. Chem. Phys. - 2021. - Vol. 154, Is. 8. - Ст. 012009, DOI 10.1063/5.0040128. - Cited References: 41. - This study was supported by the Russian Science Foundation, Project No. 18-13-00363 . - ISSN 0021-9606
Кл.слова (ненормированные):
Analytical expressions -- Carrier scattering -- Charge displacement -- External electromagnetic field -- Finite difference time domain simulations -- Metallic nanoparticles -- Numerical solution -- Plasmon oscillations
Аннотация: Charge transfer plasmons (CTPs) that occur in different topology and dimensionality arrays of metallic nanoparticles (NPs) linked by narrow molecular bridges are studied. The occurrence of CTPs in such arrays is related to the ballistic motion of electrons in thin linkers with the conductivity that is purely imaginary, in contrast to the case of conventional CTPs, where metallic NPs are linked by thick bridges with the real optical conductivity caused by carrier scattering. An original hybrid model for describing the CTPs with such linkers has been further developed. For different NP arrays, either a general analytical expression or a numerical solution has been obtained for the CTP frequencies. It has been shown that the CTP frequencies lie in the IR spectral range and depend on both the linker conductivity and the system geometry. It is found that the electron currents of plasmon oscillations correspond to minor charge displacements of only few electrons. It has been established that the interaction of the CTPs with an external electromagnetic field strongly depends on the symmetry of the electron currents in the linkers, which, in turn, are fully governed by the symmetry of the investigated system. The extended model and the analytical expressions for the CTPs frequencies have been compared with the conventional finite difference time domain simulations. It is argued that applications of this novel type of plasmon may have wide ramifications in the area of chemical sensing.

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Держатели документа:
International Research Center of Spectroscopy and Quantum Chemistry - IRC SQC, Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
National Research Tomsk State University, Tomsk, 634050, Russian Federation
Institute of Computational Modelling, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Federal Siberian Research Clinical Centre, FMBA of Russia, Krasnoyarsk, 660037, Russian Federation
Kyungpook National University, Daegu, 41566, South Korea

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Visotin, M. A.; Высотин, Максим Александрович; Gerasimov, V. S.; Polyutov, S. P.; Avramov, P. A.
}
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19.

Charge-transfer plasmons of complex nanoparticle arrays connected by conductive molecular bridges / A. S. Fedorov, M. A. Visotin, E. V. Eremkin [et al.] // Phys. Chem. Chem. Phys. - 2022. - Vol. 24, Is. 32. - P. 19531-19540, DOI 10.1039/d2cp01811j. - Cited References: 43. - The work is supported (ASF, EVE, POK, and SPP) by the Russian Science Foundation (project no. 18-13-00363) . - ISSN 1463-9076
Кл.слова (ненормированные):
Charged nanoparticles -- Complex nanoparticles -- Coulombs energy -- External electromagnetic field -- Molecular bridges -- Molecular dynamics algorithms -- Molecular linkers -- Nanoparticle array -- Plasmon frequency -- Statistic approaches
Аннотация: Charge-transfer plasmons (CTP) in complexes of metal nanoparticles bridged by conductive molecular linkers are theoretically analysed using a statistic approach. The applied model takes into account the kinetic energy of carriers inside the linkers including its dissipation and the Coulomb energy of the charged nanoparticles. The plasmons are statistically investigated for systems containing a large number of complexes of bridged nanoparticles of realistic sizes generated using a simplified molecular dynamics algorithm, where the geometries of the complexes are dependent on the rate of connection of the linkers with the nanoparticles. As illustrated, the distribution of CTP frequencies in the generated nanoparticle complexes is very inhomogeneous. It has a narrow peak, corresponding to CTP plasmons in dimers, and two broad peaks, corresponding mainly to low and high-frequency oscillations in chains of connected nanoparticles. It is found that in general the plasmon frequencies depend inversely on the value of the complex dipole moment of the plasmon oscillation, where the assumption follows that low-frequency plasmons will be more efficiently excited in an external electromagnetic field. To calculate the CTP energy absorption in this field two model modifications are proposed: a system-external electromagnetic field interaction model and a simplified broadening plasmon peak model where the plasmons are calculated at first without damping and where the delta-shaped oscillation peaks are broadened then due to the damping. It is demonstrated that both modifications lead to a wide and almost monotonic absorption in the IR region for all generated systems containing a large number of bridged nanoparticles due to the presence of a large number of CTPs in this region.

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Держатели документа:
International Research Center of Spectroscopy and Quantum Chemistry - IRC SQC, Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Department of Physics and Astronomy, Uppsala University, Box 516, Uppsala, SE-751 20, Sweden
Federal Siberian Research Clinical Center under FMBA of Russia, Krasnoyarsk, 660037, Russian Federation

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Visotin, M. A.; Высотин, Максим Александрович; Eremkin, E. V.; Krasnov, P. O.; Agren, H.; Polyutov, S. P.
}
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20.

    Charge-transfer plasmons with narrow conductive molecular bridges: A quantum-classical theory / A. S. Fedorov, P. O. Krasnov, M. A. Visotin [et al.] // J. Chem. Phys. - 2019. - Vol. 150, Is. 24. - Ст. 244125, DOI 10.1063/1.5131734. - Cited References: 56. - This study was supported by the Russian Science Foundation, Project No. 18-13-00363. . - ISSN 0021-9606. - ISSN 1089-7690
   Перевод заглавия: Плазмоны с переносом заряда в системах с узкими проводящими молекулярными мостиками: квантово-классическая теория
Аннотация: We analyze a new type of plasmon system arising from small metal nanoparticles linked by narrow conductive molecular bridges. In contrast to the well-known charge-transfer plasmons, the bridge in these systems consists only of a narrow conductive molecule or polymer in which the electrons move in a ballistic mode, showing quantum effects. The plasmonic system is studied by an original hybrid quantum-classical model accounting for the quantum effects, with the main parameters obtained from first-principles density functional theory simulations. We have derived a general analytical expression for the modified frequency of the plasmons and have shown that its frequency lies in the near-infrared (IR) region and strongly depends on the conductivity of the molecule, on the nanoparticle–molecule interface, and on the size of the system. As illustrated, we explored the plasmons in a system consisting of two small gold nanoparticles linked by a conjugated polyacetylene molecule terminated by sulfur atoms. It is argued that applications of this novel type of plasmon may have wide ramifications in the areas of chemical sensing and IR deep tissue imaging.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, Russia
Federal Siberian Research Clinical Center under FMBA of Russia, 660037 Krasnoyarsk, Russia
Siberian Federal University, 660041 Krasnoyarsk, Russia
Reshetnev Siberian State University of Science and Technology, 660037 Krasnoyarsk, Russia
Division of Theoretical Chemistry and Biology, Royal Institute of Technology, SE-100 44 Stockholm, Sweden

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Krasnov, P. O.; Visotin, M. A.; Высотин, Максим Александрович; Tomilin, F. N.; Томилин, Феликс Николаевич; Polyutov, S. P.; Полютов, Сергей Петрович; Ågren, H.
}
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