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Iron disilicide lattice thermal expansion coefficients from first principle calculations / M. A. Pugachevskii, A. N. Chibisov, A. S. Fedorov // The Fifth Asian School-Conference on Physics and Technology of Nanostructured Materials : Proceedings. - VLadivostok : Dalnauka Publishing, 2020. - Ст. III.31.04o. - P. 83 . - ISBN 978-5-8044-1698-1

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Доп.точки доступа:
Visotin, M. A.; Высотин, Максим Александрович; Tarasov, I. A.; Тарасов, Иван Анатольевич; Fedorov, A. S.; Федоров, Александр Семенович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Asian School-Conference on Physics and Technology of Nanostructured Materials(5 ; 2020 ; 30 Jul - 3 Aug ; Vladivostok); Азиатская школа-конференция по физике и технологии наноструктурированных материалов(5 ; 2013 ; 30 июля - 3 авг. ; Владивосток)
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Thermoelectric and Plasmonic Properties of Metal Nanoparticles Linked by Conductive Molecular Bridges / A. S. Fedorov, P. O. Krasnov, M. A. Visotin [et al.] // Phys. Status Solidi B. - 2020. - Vol. 257, Is. 12. - Ст. 2000249, DOI 10.1002/pssb.202000249. - Cited References: 53. - This study was supported by the Russian Science Foundation, project no. 16-13-00060 (thermoelectric properties), and by the Ministry of Science and High Education of the Russian Federation, project no. FSRZ-2020-0008 (plasmonic properties) . - ISSN 0370-1972. - ISSN 1521-3951

РУБ Physics, Condensed Matter
Рубрики:
POLYMERS
ARRAYS
RANGE
Кл.слова (ненормированные):
charge transfer plasmons -- density functional theory -- nanoparticles -- thermoelectric properties
Аннотация: Thermoelectric and plasmonic properties of systems comprising small golden nanoparticles (NPs) linked by narrow conductive polymer bridges are studied using the original hybrid quantum-classical model. The bridges are considered here to be either conjugated polyacetylene, polypyrrole, or polythiophene chain molecules terminated by thiol groups. The parameters required for the model are obtained using density functional theory and density functional tight-binding simulations. Charge-transfer plasmons in the considered dumbbell structures are found to possess frequency in the infrared region for all considered molecular linkers. The appearance of plasmon vibrations and the existence of charge flow through the conductive molecule, with manifestation of quantum properties, are confirmed using frequency-dependent polarizability calculations implemented in the coupled perturbed Kohn-Sham method. To study the thermoelectric properties of the 1D periodical systems, a universal equation for the Seebeck coefficient is derived. The phonon part of the thermal conductivity for the periodical -NP-S-C8H8- system is calculated by the classical molecular dynamics. The thermoelectric figure of meritZTis calculated by considering the electrical quantum conductivity of the systems in the ballistic regime. It is shown that forAu309nanoparticles connected by polyacetylene, polypyrrole, or polythiophene chains atT = 300 K, the ZTvalue is {0.08;0.45;0.40}, respectively.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
RAS, Kirensky Inst Phys, KSC, SB, Krasnoyarsk 660036, Russia.
Tomsk State Univ, Tomsk 634050, Russia.

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Krasnov, Pavel O.; Visotin, M. A.; Высотин, Максим Александрович; Tomilin, F. N.; Томилин, Феликс Николаевич; Polyutov, Sergey P.; Russian Science FoundationRussian Science Foundation (RSF) [16-13-00060]; Ministry of Science and High Education of the Russian Federation; FSRZ-2020-0008 (plasmonic properties)
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Stability and gas sensing properties of Ta2X3M8(X = Pd, Pt; M = S, Se) nanoribbons: a first-principles investigation / E. V. Sukhanova, M. A. Visotin, Z. I. Popov, P. B. Sorokin // Phys. Chem. Chem. Phys. - 2020. - Vol. 22, Is. 26. - P. 14651-14659, DOI 10.1039/d0cp01545h. - Cited References: 48. - We thank A. Khabibrakhmanov for comments that greatly improved themanuscript. The investigation of the TPS nanoribbon stability was supported by the Russian Science Foundation (Project identifier: 17-72-20223). The sensing properties of the nanoribbons were investigated with the financial support of the RFBR (17-33-50125 mol_nr) and Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST "MISiS" (No. K2-2019-016). The authors are grateful to the supercomputer cluster NUST "MISiS'' provided by Materials Modeling and Development Laboratory and to the Joint Supercomputer Center of the Russian Academy of Sciences . - ISSN 1463-9076. - ISSN 1463-9084

РУБ Chemistry, Physical + Physics, Atomic, Molecular & Chemical
Рубрики:
TOTAL-ENERGY CALCULATIONS
   STRUCTURAL EQUATION
   FABRICATION
   NANOWIRES
Аннотация: One dimensional Ta2(Pd/Pt)3(S/Se)8 nanoribbons (TPS-NR) are considered as a promising material in nanoelectronics due to their intrinsic semiconducting electronic properties. In this article, we study the stability of TPS-NR by considering their oxidation process. Our calculations showed that the Ta2(Pd/Pt)3Se8 nanoribbons are more environmentally stable than Ta2(Pd/Pt)3S8-NR. We studied the thermodynamics of the formation of monovacancies and their impact on the electronic properties of TPS-NR. Additionally, the sensing properties of environmentally stable Ta2Pd3Se8 nanoribbons were investigated. The observed changes of the electronic structure and transport properties after the adsorption of CO, NH3 and NO2 molecules reveal the mechanisms of possible application of Ta2Pd3Se8 nanoribbons as a gas sensor. The electronic transport properties of the nanoribbons exhibit a notable response to the presence of gas molecules.

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Держатели документа:
Natl Univ Sci & Technol MISiS, 4 Leninskiy Prospekt, Moscow 119049, Russia.
State Univ, Moscow Inst Phys & Technol, 9 Inst Sky 61, Dolgoprudnyi 141701, Moscow Region, Russia.
RAS, Emanuel Inst Biochem Phys, 4 Kosygin St, Moscow 119334, Russia.
Russian Acad Sci, Fed Res Ctr KSC, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.

Доп.точки доступа:
Sukhanova, Ekaterina, V; Visotin, M. A.; Высотин, Максим Александрович; Popov, Zakhar, I; Sorokin, Pavel B.; Russian Science FoundationRussian Science Foundation (RSF) [17-72-20223]; RFBRRussian Foundation for Basic Research (RFBR) [17-33-50125 mol_nr]; Ministry of Education and Science of the Russian Federation of the NUST "MISiS" [K2-2019-016]
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Study of plasmons and thermoelectric properties of nanoparticles connected by thin conductive bridges / A. S. Fedorov, P. O. Krasnov, M. A. Visotin, H. Ågren // The Fifth Asian School-Conference on Physics and Technology of Nanostructured Materials : Proceedings. - VLadivostok : Dalnauka Publishing, 2020. - Ст. VI.30.03o. - P. 168. - This study was supported by the Russian Science Foundation, project no. 16-13-00060. . - ISBN 978-5-8044-1698-1

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Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Krasnov, P.O.; Visotin, M. A.; Высотин, Максим Александрович; Ågren, H.; Asian School-Conference on Physics and Technology of Nanostructured Materials(5 ; 2020 ; 30 Jul - 3 Aug ; Vladivostok); Азиатская школа-конференция по физике и технологии наноструктурированных материалов(5 ; 2013 ; 30 июля - 3 авг. ; Владивосток)
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Visotin, M. A.
Approach for prediction of orientation relationships and interface structures and its application to α-, β-, γ-FeSi2 and Si / M. A. Visotin, I. A. Tarasov // Nanostructures: physics and technology : proc. 28th Int. symp. - 2020. - Ст. NC.13. - P. 152-153. - Cited References: 13 . - ISBN 978-5-93634-066-6

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Доп.точки доступа:
Tarasov, I. A.; Тарасов, Иван Анатольевич; Высотин, Максим Александрович; Nanostructures: Physics and Technology, International Symposium(28 ; 2020 ; 28 Sept.-2 Oct. ; Minsk, Belarus); Институт физики им. Б. И. Степанова НАН Беларуси; Санкт-Петербургский национальный исследовательский Академический университет Российской академии наукФизико-технический институт им. А.Ф. Иоффе РАН; Научно-технологический центр микроэлектроники и субмикронных гетероструктур Российской академии наук
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Prediction of formation of competing phases during the growth of (Mn1-xCrx)2GaC thin films on MgO(111) with the use of effective heat of formation model and near coincidence site lattice approaches [Text] / Zoya Nazarova, Alexander Nazarov, Ivan Tarasov, Maxim Visotin, Sergey Varnakov and Sergey Ovchinnikov // 1st FunMAX Workshop 2020 : Book of Abstracts. - 2020. - P. 19. - Cited References: 2. - The study was carried out with the financial support of the Government of the Russian Federation within the framework of a grant for the creation of world-class laboratories (Agreement No. 075-15-2019-1886).

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Доп.точки доступа:
Nazarova, Z. I.; Nazarov, A.; Tarasov, I. A.; Тарасов, Иван Анатольевич; Visotin, M. A.; Высотин, Максим Александрович; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; International Online Workshop on the properties of Functional MAX-materials(1 ; 2020 ; Aug ; 10-12 ; Krasnoyarsk); Kirensky Institute of Physics; Институт физики им. Л.В. Киренского Сибирского отделения РАН
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Growth of α-FeSi2 nanocrystals on silicon surface: the impact of gold and the Si/Fe flux ratio, the origin and the prediction of α/Si orientation relationships and interface structures / Ivan Tarasov, Maxim Visotin, Sergey Varnakov and Sergey Ovchinnikov // 1st FunMAX Workshop 2020 : Book of Abstracts. - 2020. - P. 11. - Cited References: 2. - The study was carried out with the financial support of the Government of the Russian Federation within the framework of a grant for the creation of world-class laboratories (Agreement No. 075-15-2019-1886).

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Держатели документа:
Kirensky Institute of Physics

Доп.точки доступа:
Tarasov, A. S.; Тарасов, Антон Сергеевич; Visotin, M. A.; Высотин, Максим Александрович; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; International Online Workshop on the properties of Functional MAX-materials(1 ; 2020 ; Aug ; 10-12 ; Krasnoyarsk); Институт физики им. Л.В. Киренского Сибирского отделения РАН
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Iron silicides formation on Si (100) and (111) surfaces through theoretical modeling of sputtering and annealing / I. V. Chepkasov, V. S. Baidyshev, E. V. Sukhanova [et al.] // Appl. Surf. Sci. - 2020. - Vol. 527. - Ст. 146736, DOI 10.1016/j.apsusc.2020.146736. - Cited References: 67. - We thank Dr. Ivan Tarasov for fruitful discussions. The research is carried out using the equipment of the shared research facilities of HPC computing resources at Lomonosov Moscow State University and resources of the Center for the Information and Computing of Novosibirsk State University. The molecular dynamics study of sputtering and annealing iron silicides was supported by the Russian Science Foundation, project no. 16-13-00060-П. All quantum-chemical calculations were supported by Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST “MISiS” (No. K2-2020-009) . - ISSN 0169-4332
Кл.слова (ненормированные):
Fe3Si -- Epitaxial films -- Sputtering -- Annealing -- MD simulation
Аннотация: The iron silicides formation during epitaxial film grown process on the (100) and (111) silicon surfaces were investigated using molecular dynamics (MD). The iron and silicon atom deposition rate and silicon substrate temperature influence on the formed iron silicide structure and stoichiometric composition were studied in detail. During the growth of iron silicide crystal structure significant diffusion of the substrate atoms into the forming BCC core occurs, this intensifies with the substrate temperature increase, and the ratio of substrate atoms inside the Fe3Si phase reaches nearly 12%. The BCC structure formation is less active on the (100) surface, and at the temperatures as low as 26 °C and 300 °C the iron silicide crystal phase does not form at all. However, with the temperature increase or the deposition rate decrease, the crystal structure formation processes occur more actively in both cases of (100) and (111) surfaces. Thus, the effect of the deposition rate decrease is identical to the temperature growth. It was shown that the formation of the structured B2 phase of iron silicide in buffer layer between the film and the substrate leads to the inhibition of the mutual diffusion of iron and silicon atoms.

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Держатели документа:
Skolkovo Institute of Science and Technology, 30, bld. 1 Bolshoy Boulevard, Moscow, 121205, Russian Federation
Katanov Khakas State University, 90 Lenin pr., Abakan, 655017, Russian Federation
Moscow Institute of Physics and Technology (National Research University), 9 Institutskiy per., Dolgoprudny, Moscow Region, 141701, Russian Federation
Emanuel Institute of Biochemical Physics RAS, Moscow, 199339, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 50/38 Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, 660041, Russian Federation
EK-MFA, Dept. of Nanostructures, Budapest, Hungary
National University of Science and Technology MISiS, 4 Leninskiy pr., Moscow, 119049, Russian Federation
Plekhanov Russian University of Economics, 36 Stremyanny per., Moscow, 199339, Russian Federation

Доп.точки доступа:
Chepkasov, I. V.; Baidyshev, V. S.; Sukhanova, E. V.; Visotin, M. A.; Высотин, Максим Александрович; Sule, P.; Popov, Z. I.
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Triple VTe2/graphene/VTe2 heterostructures as perspective magnetic tunnel junctions / L. V. Begunovich, A. V. Kuklin, M. A. Visotin [et al.] // Appl. Surf. Sci. - 2020. - Vol. 510. - Ст. 145315, DOI 10.1016/j.apsusc.2020.145315. - Cited References: 67. - This work was supported by the government contract of the Ministry of Science and Higher Education of the Russian Federation to Siberian Federal University (Grant No. 16.1455.2017/PCh ) and Russian Foundation for Basic Research , Government of Krasnoyarsk Territory , Krasnoyarsk Regional Fund of Science to the research project: “Quantum chemical modeling of Bychkov-Rashba interfaces based on transition metal compounds and nanoscaled organic fragments”. P.V.A. and A.V.K. gratefully acknowledges the financial support of National Research Foundation of Republic of Korea for support under Grant No. NRF-2017R1A2B4004440 . A.V.K. also acknowledges the US Air Force Office of Scientific Research (contract FA-9550-18-1-0032) for support. The authors would like to thank Information Technology Center, Novosibirsk State University, Institute of Computational Modelling of SB RAS, Krasnoyarsk for providing the access to supercomputer facilities, and Irkutsk Supercomputer Center of SB RAS for providing the access to HPC-cluster “Akademik V.M. Matrosov” (Irkutsk Supercomputer Center of SB RAS, Irkutsk: ISDCT SB RAS; http://hpc.icc.ru, accessed 13.05.2019 ) . - ISSN 0169-4332
Кл.слова (ненормированные):
Magnetic tunnel junction -- Vanadium ditelluride monolayer -- Transition metal dichalcogenides -- Graphene -- Density functional theory
Аннотация: New perspective 1.4 nm thick spin-polarized triple heterostructures based on graphene sandwiched between two vanadium ditelluride monolayers (VTe2/graphene/VTe2) were studied using ab initio DFT technique. Both possible trigonal prismatic (H-VTe2) and octahedral (T-VTe2) VTe2 phases were considered to design and study graphene-based heterostructures. It was shown that the interaction with graphene changes the electronic structure of 2D T-VTe2 from metallic to half-metallic, making T phase perspective to be used for magnetic tunnel junctions. The electronic subsystem of graphene fragment is slightly hole doped. Calculated tunnel magnetoresistance ratio for the favorable heterostructure configuration estimated within the Julliere model is 220%, which opens a way to use VTe2/graphene/VTe2 as prospective magnetic tunnel junction in novel spintronic nanodevices based on tunnel magnetic resistance and spin transfer torque effects.

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Держатели документа:
Siberian Federal University, 79 Svobodny Av., Krasnoyarsk, 660041, Russian Federation
Department of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, Royal Institute of Technology, Stockholm, SE-10691, Sweden
Kirensky Institute of Physics SB RAS, 50-38 Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Department of Chemistry, Kyungpook National University, 80 Daehakro, Bukgu, Daegu, 41566, South Korea

Доп.точки доступа:
Begunovich, L. V.; Kuklin, A. V.; Visotin, M. A.; Высотин, Максим Александрович; Kuzubov, A. A.; Tomilin, F. N.; Томилин, Феликс Николаевич; Tarasov, A. S.; Тарасов, Антон Сергеевич; Mikhalev, Y. G.; Avramov, P. V.
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10.

    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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