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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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Фотоннокристаллический микрорезонатор с управляемой добротностью / П. О. Краснов, П. С. Панкин, Д. С. Бузин [и др.] // XXXIII Всероссийская школа-семинар "Волновые явления: физика и применения" имени профессора А.П. Сухорукова (Волны-2022) : сборник трудов. - 2022. - Секция: Нанофотоника, метаматериалы и фотонные кристаллы. - С. 22-23. - Библиогр.: 2. - Исследование выполнено при финансовой поддержке РНФ (проект № 22-22-00687)

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Держатели документа:
Институт физики им. Л.В. Киренского ФИЦ КНЦ СО РАН
Сибирский государственный университет науки и технологий имени академика М. Ф. Решетнева
Сибирский федеральный университет
АО "НПП" Радиозавод", Красноярск

Доп.точки доступа:
Краснов, Павел Олегович; Krasnov, P. O.; Панкин, Павел Сергеевич; Pankin, P. S.; Бузин, Даниил Сергеевич; Buzin, D. S.; Романенко, Гавриил Александрович; Сутормин, Виталий Сергеевич; Sutormin, V. S.; Наболь, Степан Васильевич; Nabol, S. V.; Тамбасов, Игорь Анатольевич; Tambasov, I. A.; Зеленов, Ф. В.; Масюгин, Альберт Николаевич; Волочаев, Михаил Николаевич; Volochaev, M. N.; Ветров, Степан Яковлевич; Vetrov, S. Ya.; Тимофеев, Иван Владимирович; Timofeev, I. V.; Московский государственный университет им. М.В. Ломоносова; Волны-2022, Всероссийская школа-семинар "Волновые явления: физика и применения" имени А. П. Сухорукова(33 ; 2022 ; 5-10 июня ; Можайск, Моск. обл.); "Волновые явления: физика и применения", Всероссийская школа-семинар имени А. П. Сухорукова(33 ; 2022 ; 5-10 июня ; Можайск, Моск. обл.)
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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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Гибридные оптические таммовские-микрорезонаторные моды с управляемой добротностью / Д. С. Бузин, П. С. Панкин, Г. А. Романенко [и др.] // XXXIII Всероссийская школа-семинар "Волновые явления: физика и применения" имени профессора А.П. Сухорукова (Волны-2022) : сборник трудов. - 2022. - Секция: Нанофотоника, метаматериалы и фотонные кристаллы. - С. 45-46. - Библиогр.: 3. - Исследование выполнено при финансовой поддержке РНФ (проект № 22-22-00687)

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Держатели документа:
Институт физики им. Л.В. Киренского ФИЦ КНЦ СО РАН
Сибирский государственный университет науки и технологий имени академика М. Ф. Решетнева
Сибирский федеральный университет
АО "НПП" Радиозавод", Красноярск

Доп.точки доступа:
Бузин, Даниил Сергеевич; Buzin, D. S.; Панкин, Павел Сергеевич; Pankin, P. S.; Романенко, Гавриил Александрович; Краснов, Павел Олегович; Krasnov, P. O.; Сутормин, Виталий Сергеевич; Sutormin, V. S.; Наболь, Степан Васильевич; Nabol, S. V.; Тамбасов, Игорь Анатольевич; Tambasov, I. A.; Зеленов, Ф. В.; Масюгин, Альберт Николаевич; Волочаев, Михаил Николаевич; Volochaev, M. N.; Ветров, Степан Яковлевич; Vetrov, S. Ya.; Тимофеев, Иван Владимирович; Timofeev, I. V.; Московский государственный университет им. М.В. Ломоносова; Волны-2022, Всероссийская школа-семинар "Волновые явления: физика и применения" имени А. П. Сухорукова(33 ; 2022 ; 5-10 июня ; Можайск, Моск. обл.); "Волновые явления: физика и применения", Всероссийская школа-семинар имени А. П. Сухорукова(33 ; 2022 ; 5-10 июня ; Можайск, Моск. обл.)
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Металл-диэлектрический оптический микрорезонатор с управляемой добротностью / Г. А. Романенко, П. С. Панкин, Д. С. Бузин [и др.] // XXXIII Всероссийская школа-семинар "Волновые явления: физика и применения" имени профессора А.П. Сухорукова (Волны-2022) : сборник трудов. - 2022. - Секция: Нанофотоника, метаматериалы и фотонные кристаллы. - С. 33-34. - Библиогр.: 3. - Исследование было поддержано Российским научным фондом (проект № 22-42-08003)

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Держатели документа:
Институт физики им. Л.В. Киренского ФИЦ КНЦ СО РАН
Сибирский федеральный университет
Сибирский государственный аэрокосмический университет им. акад. М. Ф. Решетнева
АО НПП «Радиосвязь», Красноярск

Доп.точки доступа:
Романенко, Гавриил Александрович; Панкин, Павел Сергеевич; Pankin, P. S.; Бузин, Даниил Сергеевич; Buzin, D. S.; Краснов, Павел Олегович; Krasnov, P. O.; Сутормин, Виталий Сергеевич; Sutormin, V. S.; Наболь, Степан Васильевич; Nabol, S. V.; Тамбасов, Игорь Анатольевич; Tambasov, I. A.; Зеленов, Ф. В.; Масюгин, Альберт Николаевич; Волочаев, Михаил Николаевич; Volochaev, M. N.; Тимофеев, Иван Владимирович; Timofeev, I. V.; Московский государственный университет им. М.В. Ломоносова; Волны-2022, Всероссийская школа-семинар "Волновые явления: физика и применения" имени А. П. Сухорукова(33 ; 2022 ; 5-10 июня ; Можайск, Моск. обл.); "Волновые явления: физика и применения", Всероссийская школа-семинар имени А. П. Сухорукова(33 ; 2022 ; 5-10 июня ; Можайск, Моск. обл.)
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Vibrational resonant inelastic X-ray scattering in liquid acetic acid: a ruler for molecular chain lengths / V. Savchenko, I. E. Brumboiu, V. Kimberg [et al.] // Sci. Rep. - 2021. - Vol. 11, Is. 1. - Ст. 4098, DOI 10.1038/s41598-021-83248-3. - Cited References: 29. - The work is supported by the Swedish Research Council (VR). The research work of V.S. is funded by a Swedish Institute scholarship. M.O. acknowledges financial support from the Carl Tryggers Foundation. J.-C.L. thanks for the support by the National Science Foundation of China under Grant Nos. 11574082, 11974108 and the Fundamental Research Funds for the Central Universities (No. 2018MS050). F.G., V.K., P.K. and S.P.P. acknowledge support within the Russian Science Foundation (Project No. 16-12-10109). F.G. acknowledges also the support from the Helmholtz Virtual Institute VI419 “Dynamic Pathways in Multidimensional Landscapes”. The synchrotron experiments have been performed at the ADRESS beamline of the Swiss Light Source at the Paul Scherrr Institut (PSI). The work at PSI is supported by the Swiss National Science Foundation through the NCCR MARVEL and the Sinergia project “Mott Physics Beyond the Heisenberg (MPBH) model” (SNSF Research grant numbers CRSII2:141962 and CRSII2:1607651). The research leading to these results has received funding from the European Community’s Seventh Framework Programme (FP7/2007–2013) under Grant Agreement No. 290605 (COFUND: PSIFELLOW). The computations were performed on resources provided by the Swedish National Infrastructure for Computing (SNIC) at the Swedish National Supercomputer Center (NSC), the High Performance Computer Center North (HPC2N), and Chalmers Centre for Computational Science and Engineering (C3SE) . - ISSN 2045-2322
Аннотация: Quenching of vibrational excitations in resonant inelastic X-ray scattering (RIXS) spectra of liquid acetic acid is observed. At the oxygen core resonance associated with localized excitations at the O–H bond, the spectra lack the typical progression of vibrational excitations observed in RIXS spectra of comparable systems. We interpret this phenomenon as due to strong rehybridization of the unoccupied molecular orbitals as a result of hydrogen bonding, which however cannot be observed in x-ray absorption but only by means of RIXS. This allows us to address the molecular structure of the liquid, and to determine a lower limit for the average molecular chain length.

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Держатели документа:
Department of Theoretical Chemistry and Biology, KTH Royal Institute of Technology, Stockholm, 10691, Sweden
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 Chemistry, Korea Advanced Institute of Science and Technology, Daejeon, 34141, South Korea
Department of Physics, AlbaNova University Center, Stockholm University, Stockholm, 106 91, Sweden
Department of Mathematics and Physics, North China Electric Power University, Beijing, 102206, China
Department of Physics and Astronomy, Uppsala University, Box 516, Uppsala, 751 20, Sweden
MAX IV Laboratory, Lund University, Box 118, Lund, 221 00, Sweden
Institute for Methods and Instrumentation in Synchrotron Radiation Research FG-ISRR, Helmholtz-Zentrum Berlin fur Materialien und Energie Albert-Einstein-Strasse 15, Berlin, 12489, Germany
Institut fur Physik und Astronomie, Universitat Potsdam, Karl-Liebknecht-Strasse 24-25, Potsdam, 14476, Germany
Swiss Light Source, Photon Science Division, Paul Scherrer Institut, Villigen PSI, 5232, Switzerland
Physical Chemistry Institute, University of Zurich, Zurich, 8057, Switzerland
Department of Medicinal Chemistry, Uppsala University, Box 574, Uppsala, 75123, Sweden

Доп.точки доступа:
Savchenko, V.; Савченко, Виктория; Brumboiu, I. E.; Kimberg, V.; Кимберг, Виктор Валерьевич; Odelius, M.; Krasnov, P. O.; Краснов, Павел Олегович; Liu, J. -C.; Rubensson, J. -E.; Bjorneholm, O.; Sathe, C.; Grasjo, J.; Dong, M.; Pietzsch, A.; Fohlisch, A.; Schmitt, T.; McNally, D.; Lu, X.; Polyutov, S. P.; Полютов, Сергей Петрович; Norman, P.; Iannuzzi, M.; Gel’mukhanov, F.; Гельмуханов, Фарис Хафизович; Ekholm, V.
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Hydrogen bond effects in multimode nuclear dynamics of acetic acid observed via resonant x-ray scattering / V. Savchenko, V. Ekholm, I. E. Brumboiu [et al.] // J. Chem. Phys. - 2021. - Vol. 154, Is. 21. - Ст. 214304, DOI 10.1063/5.0049966. - Cited References: 64. - This work was supported by the Swedish Research Council (Grant Nos. 2019-03470, 2018-4343, and 2017-06419) and the Russian Science Foundation (Project No. 16-12-10109). M.O. acknowledges financial support from the Carl Tryggers Foundation (Grant CTS18:285) and the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie Grant Agreement No. 860553. F.G. acknowledges the support from the Helmholtz Virtual Institute VI419 “Dynamic Pathways in Multidimensional Landscapes.” The research work of V.S. was partially funded by a Swedish Institute scholarship. The synchrotron experiments were performed at the ADRESS beamline of the Swiss Light Source at the Paul Scherrr Institut (PSI). The work at PSI was supported by the Swiss National Science Foundation through the NCCR MARVEL and the Sinergia project “Mott Physics Beyond the Heisenberg (MPBH) model” (SNSF Research Grant Nos. CRSII2:141962 and CRSII2:1607651). The research leading to these results received funding from the European Community’s Seventh Framework Programme (No. FP7/2007–2013) under Grant Agreement No. 290605 (COFUND: PSIFELLOW). The calculations were enabled by resources provided by the Swedish National Infrastructure for Computing (SNIC) partially funded by the Swedish Research Council through Grant Agreement No. 2018-05973 . - ISSN 0021-9606
Кл.слова (ненормированные):
Acetic acid -- Degrees of freedom (mechanics) -- Dimers -- Hydrogen bonds -- Liquids -- pH -- Comprehensive analysis -- Hydrogen-bond effect -- Hydrogen-bond formation -- Resonant inelastic x-ray scattering -- Resonant X-ray scattering -- Theoretical simulation -- Vibrational degrees of freedom -- Vibrational dynamics -- X ray scattering
Аннотация: A theoretical and experimental study of the gas phase and liquid acetic acid based on resonant inelastic x-ray scattering (RIXS) spectroscopy is presented. We combine and compare different levels of theory for an isolated molecule for a comprehensive analysis, including electronic and vibrational degrees of freedom. The excitation energy scan over the oxygen K-edge absorption reveals nuclear dynamic effects in the core-excited and final electronic states. The theoretical simulations for the monomer and two different forms of the dimer are compared against high-resolution experimental data for pure liquid acetic acid. We show that the theoretical model based on a dimer describes the hydrogen bond formation in the liquid phase well and that this bond formation sufficiently alters the RIXS spectra, allowing us to trace these effects directly from the experiment. Multimode vibrational dynamics is accounted for in our simulations by using a hybrid time-dependent stationary approach for the quantum nuclear wave packet simulations, showing the important role it plays in RIXS.

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Держатели документа:
Department of Theoretical Chemistry and Biology, Kth Royal Institute of Technology, Stockholm, SE-106 91, Sweden
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, P.O. Box 516, Uppsala, SE-751 20, Sweden
Max Iv Laboratory, Lund University, P.O. Box 118, Lund, SE-221 00, Sweden
Department of Chemistry, Pohang University of Science and Technology (POSTECH), Pohang, 37673, South Korea
Institute for Methods and Instrumentation in Synchrotron Radiation Research PS-ISRR, Helmholtz-Zentrum Berlin fur Materialien und Energie, Albert-Einstein-Strasse 15, Berlin, 12489, Germany
Institut fur Physik und Astronomie, Universitat Potsdam, Karl-Liebknecht-Strasse 24-25, Potsdam, 14476, Germany
Department of Medicinal Chemistry, Uppsala University, P.O. Box 574, Uppsala, 75123, Sweden
Swiss Light Source, Photon Science Division, Paul Scherrer Institut, Villigen PSI, CH-5232, Switzerland
Department of Physics, Stockholm University, AlbaNova University Center, Stockholm, 10691, Sweden

Доп.точки доступа:
Savchenko, V.; Савченко, Виктория; Ekholm, V.; Brumboiu, I. E.; Norman, P.; Pietzsch, A.; Fohlisch, A.; Rubensson, J. -E.; Grasjo, J.; Bjorneholm, O.; Sathe, C.; Dong, M.; Schmitt, T.; McNally, D.; Lu, X.; Krasnov, P. O.; Краснов, Павел Олегович; Polyutov, S. P.; Полютов, Сергей Петрович; Gel'mukhanov, F.; Гельмуханов, Фарис Хафизович; Odelius, M.; Kimberg, V.; Кимберг, Виктор Валерьевич
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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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    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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10.

Characterization of LSMO/C60 spinterface by first-principle calculations / E. A. Kovaleva [et al.] // Org. Electron.: Phys. Mater. Appl. - 2016. - Vol. 37. - P. 55-60, DOI 10.1016/j.orgel.2016.06.021. - Cited References: 40. - This work was supported by the Russian Scientific Fund (Project No. 14-13-00139). The authors would like to thank Institute of Computational Modeling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; ICC of Novosibirsk State University and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for providing the access to their supercomputers. . - ISSN 1566-1199

РУБ Materials Science, Multidisciplinary + Physics, Applied
Рубрики:
INITIO MOLECULAR-DYNAMICS
   TOTAL-ENERGY CALCULATIONS
   AUGMENTED-WAVE METHOD
   ORGANIC SPIN-VALVES
   BASIS-SET
   SEMICONDUCTORS
   INJECTION
   SPINTRONICS
   TEMPERATURE
   ALGORITHM
Кл.слова (ненормированные):
C60 -- LSMO -- Spinterface -- DFT -- Magnetic ordering
Аннотация: Spinterface between fullerene C60 and La0 7Sr0 3MnO3 (LSMO) was studied by means of density functional theory. Co-existence of many different configurations was shown, and probabilities of their appearance were estimated. Dependence of composite properties on configuration and temperature was also investigated. Key role of transition metal atoms in both binding between composite compartments and magnetic ordering in C60 molecule was discussed. The latter was suggested to be responsible for spin-polarized charge transport while overall magnetic moment of fullerene molecule is relatively small. © 2016 Elsevier B.V.

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Держатели документа:
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, Russian Federation
L.V. Kirensky Institue of Physics, 50 Akademgorodok, Krasnoyarsk, Russian Federation
Kyungpook National University, 80 Daekharo Bukgu, Daegu, South Korea
Siberian State Technological University, 82 Mira pr., Krasnoyarsk, Russian Federation

Доп.точки доступа:
Kovaleva, E. A.; Kuzubov, A. A.; Кузубов, Александр Александрович; Avramov, P. V.; Аврамов, Павел Вениаминович; Kuklin, A. V.; Куклин, Артем Валентинович; Mikhaleva, N. S.; Krasnov, P. O.; Краснов, Павел Олегович
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