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Structure Potential Energy Surfaces and Electronic States of Graphene- and Multigraphene-based 2D Extended Complex Nanocomposites / P. Avramov, S. Sakai, A. A. Kuzubov [et al.] // Joint International Conference "Advanced Carbon Nanostructures" (ACN 2011) : Abstracts. - 2011. - Ст. P1.02. - P71

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Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Sakai, S.; Kuzubov, A.A.; Entani, S.; Matsumoto, Y.; Naramoto, H.; "Advanced Carbon Nanostructures", Joint International Conference(2011 ; July ; 4-8 ; St Petersburg)
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    Phase formation upon crystallization of SrO center dot 2B(2)O(3) glasses / A. I. Zaitsev [et al.] // Crystallogr. Rep. - 2011. - Vol. 56, Is. 1. - P44-51, DOI 10.1134/S1063774511010263. - Cited Reference Count: 21 . - JAN. - ISSN 1063-7745
Рубрики:
STRONTIUM TETRABORATE
   LUMINESCENCE
   SRB4O7
   GROWTH
Кл.слова (ненормированные):
crystalline form -- crystalline formation -- crystalline phasis -- glass surfaces -- phase formations -- thermal analysis -- thermal stability -- crystalline materials -- crystallization -- glass -- thermoanalysis -- thermodynamic stability -- metastable phases
Аннотация: The crystallization of SrO center dot 2B(2)O(3) glasses has been studied. Four different crystalline formations were found to form simultaneously and independently on the glass surface: stable alpha-SrB4O7 crystals and metastable crystalline forms (beta-SrB4O7, Sr4B14O25, and spherulites (presumably, mixtures of crystalline phases)). The ranges of thermal stability of the newly formed metastable phases have been established using thermal analysis.

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Держатели документа:
Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Zaitsev, A. I.; Зайцев, Александр Иванович; Zamkov, A. V.; Замков, Анатолий Васильевич; Molokeev, M. S.; Молокеев, Максим Сергеевич; Cherepakhin, A. V.; Черепахин, Александр Владимирович; Koroleva, N. S.
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    Theoretical study of elastic properties of SiC nanowires of different shapes / P. B. Sorokin [et al.] // J. Nanosci. Nanotechnol. - 2010. - Vol. 10, Is. 8. - P. 4992-4997, DOI 10.1166/jnn.2010.2424. - Cited Reference Count: 49. - Гранты: This work was partially supported by JSPS-RFBR collaborative grant 09-02-92107. The electronic structure calculations have been performed on the Joint Supercomputer Centre of the Russian Academy of Sciences. One of the authors (Pavel V. Avramov) acknowledges the encouragement of Professor K. Morokuma, research leader of Fukui Institute, Kyoto University and Dr. Alister Page for kind help and support. The geometry of all structures was visualized by ChemCraft software.SUP53/SUP. - Финансирующая организация: JSPS-RFBR [09-02-92107]; Fukui Institute, Kyoto University . - ISSN 1533-4880. - ISSN 1533-4899
Рубрики:
INITIO MOLECULAR-DYNAMICS
   SILICON-CARBIDE
   THERMAL-STABILITY
   CARBON NANOTUBES
   NANORODS
   GROWTH
   SURFACES
   NANOCRYSTALS
   POTENTIALS
   CONSTANTS
Кл.слова (ненормированные):
Silicon Carbide -- Nanowires -- Elastic Properties -- DFT -- Molecular Mechanics -- DFT -- Elastic properties -- Molecular mechanics -- Nanowires -- Silicon carbide -- Atomic structure -- Cubic phasis -- DFT -- Effective size -- Elastic properties -- SiC nanowire -- Silicon carbide nanowires -- Theoretical study -- Wire geometries -- Young's Modulus -- Crystal atomic structure -- Density functional theory -- Elastic moduli -- Elasticity -- Molecular mechanics -- Nanowires -- Wire -- Silicon carbide
Аннотация: The atomic structure and elastic properties of silicon carbide nanowires of different shapes and effective sizes were studied using density functional theory and classical molecular mechanics. Upon surface relaxation, surface reconstruction led to the splitting of the wire geometry, forming both hexagonal (surface) and cubic phases (bulk). The behavior of the pristine SiC wires under compression and stretching was studied and Young's moduli were obtained. For Y-shaped SiC nanowires the effective Young's moduli and behavior in inelastic regime were elucidated.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Sorokin, P.B.; Kvashnin, D.G.; Kvashnin, A.G.; Avramov, P. V.; Аврамов, Павел Вениаминович; Chernozatonskii, L.A.
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    Подопригора, Владимир Георгиевич.
    Определение динамических и электрооптических характеристик поверхности и ультратонких молекулярных плёнок / В. Г. Подопригора // Межд. журн. прикл. и фундамент. исслед. - 2017. - № 4. Ч. 2. - 328-331. . - Библиогр.: 5 . - ISSN 1996-3955
   Перевод заглавия: Dynamic and electro-optical parameters investigation of crystal surfaces and thin molecular films
Кл.слова (ненормированные):
молекулярная электроника -- молекулярные пленки -- электрооптика -- electro-optical parameters -- surfaces layer
Аннотация: В данной работе рассчитаны динамические и электрооптические параметры решётки поверхностного слоя кристаллов парадигалоидбензолов. Используя методы атом-атомных потенциалов, Раман-рассеяния и модель пластины, исследован спектр фононов в объёме и на поверхности. Получено, что: 1) частоты решеточных колебаний уменьшаются при переходе к кристаллической поверхности; 2) решеточные колебания локализованы практически в одном-двух монослоях; 3) ориентационные и трансляционные колебания на поверхности сильно смешиваются. Локальное поле f cвязывает микро и макропараметры упорядоченной молекулярной среды. В данной работе вычислены значения тепзоров f, эффективной молекулярной поляризуемости γ, структурного фактора L, также как диэлектрической восприимчивости χ в моно и мультислоях. Анизотропия тепзоров f, γ, L и χ на поверхности в слое значительно меняется. Локальное поле индуцирует изменение макроскопичекого диэлектрического отклика кристалла и плёнки. Поэтому оптические и электрические параметры, такие как коэффициенты отражения, эллипсометрические, комбинационного рассеяния света, поверхностной проводимости – зависят от направления даже для изотропного кристалла. Результаты расчётов сравниваются с экспериментом по Раман-рассеянию и измерению коэффициентов преломления кристаллов и тонких слоёв. Хорошее согласие между данными вычисления и эксперимента позволяют надеяться на дальнейшее использование этих методов для исследования других интересных для практики объектов.
The lattice dynamics and electro-optical parameters of surfaces layer of paradihaloid-benzenes crystals have been calculated in this work. Phonon spectrum in the bulk and on the surface of the crystal is investigated using the methods of atom-atom potential, Raman scattering and slab-model. It’s found: 1) the lattice vibration frequencies decrease at the transition to the crystal surface; 2) surface vibration are localized practically in one or two surface monolayers; 3) oriental and translation vibrations are strongly mixed at the surface. The local field coefficients tensor f connects micro- and macroparameters of the ordered molecular media. In this work we calculate f tensor values, effective polaritability γ of molecules, structural factor tensor as well as the dielectric susceptibility χ of mono- and multilayers. The anisotropy of f, γ, L, χ tensors on the crystal surface and into thin film is significantly changing. Local field effect induced a change in the macroscopic dielectric response of crystal and film. Thats why the optical and electrical parameters such as a reflectance, Raman scattering, ellipsometric coefficient, surface conductivitice depend on directons even for cubical crystals. The results of calculation are compared with experimental Raman scattering and the refraction indexes for crystals and thin films. The good agreement between calculation and experiment date allow to hope on further using of this methods for the investigation other interest objects.

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Держатели документа:
Сибирский федеральный университет, Красноярск, Россия

Доп.точки доступа:
Podoprigora, V. G.
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High-resolution x-ray spectra of carbon monoxide reveal ultrafast dynamics induced by long UV pulse / J. C. Liu, V. Savchenko, V. Kimberg [et al.] // New J. Phys. - 2021. - Vol. 23, Is. 6. - Ст. 063030, DOI 10.1088/1367-2630/ac0198. - Cited References: 47. - The reported study was funded by RFBR, project number 19-29-12015. J-CL thanks the support by the National Science Foundation of China under Grant Nos. 11974108, 11574082, and the Fundamental Research Funds for the Central Universities (No. 2021MS046). MO acknowledges funding from the European Union's Horizon 2020 research and innovation programme under the Marie Skodowska-Curie Grant Agreement No. 860553 and the Carl Tryggers Foundation (contract CTS18:285). FG acknowledges also the support from the Helmholtz Virtual Institute VI419 'Dynamic Pathways in Multidimensional Landscapes'. VK acknowledges the Swedish Research Council (VR 2019-03470). The calculations were partially 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 1367-2630

РУБ Physics, Multidisciplinary
Рубрики:
VIBRATIONAL STRUCTURE
   SCATTERING
   RAMAN
   CO
   COLLAPSE
   PROBE
Кл.слова (ненормированные):
UV pump-x-ray probe -- molecular spectroscopy -- ultrafast dynamics -- potential energy surfaces -- x-ray absorption
Аннотация: In theoretical simulations of a UV + x-ray pump-probe (UVX-PP) setup, we show that frequency detuning of the pump UV pulse acts as a camera shutter by regulating the duration of the UVX-PP process. This two-photon absorption with long overlapping UV and x-ray pulses, allowing for high spectral resolution, thereby provides information about ultrafast dynamics of the nuclear wave packet without the requirement of ultrashort pulses and controlled delay times. In a case study of carbon monoxide, the calculated UVX-PP spectra of the O1s−12π1 and C1s−12π1 core-excited states show different vibrational profiles. The interference of intermediate vibrational states reveals details of nuclear dynamics in the UVX-PP process related to a variable duration time controlled by the UV detuning. Both O1s−12π1 and C1s−12π1 pump-probe channels display a splitting of the spectral profile, which however is associated with different physical mechanisms. At the O1s−12π1 resonance, the observed dispersive and non-dispersive spectral bands intersect and result in destructive interference.

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Держатели документа:
North China Elect Power Univ, Dept Math & Phys, Beijing 102206, Peoples R China.
KTH Royal Inst Technol, Dept Theoret Chem & Biol, S-10691 Stockholm, Sweden.
Siberian Fed Univ, Int Res Ctr Spect & Quantum Chem IRC SQC, Krasnoyarsk 660041, Russia.
Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, Albert Einstein Str 15, D-12489 Berlin, Germany.
Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, SE-10691 Stockholm, Sweden.

Доп.точки доступа:
Liu, Ji-Cai; Savchenko, Viktoriia; Kimberg, V.; Кимберг, Виктор Валерьевич; Gel'mukhanov, F.; Гельмуханов, Фарис Хафизович; Odelius, Michael; RFBRRussian Foundation for Basic Research (RFBR) [19-29-12015]; National Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [11974108, 11574082]; Fundamental Research Funds for the Central UniversitiesFundamental Research Funds for the Central Universities [2021MS046]; European UnionEuropean Commission [860553]; Carl Tryggers Foundation [CTS18:285]; Helmholtz Virtual Institute [VI419]; Swedish Research CouncilSwedish Research CouncilEuropean Commission [VR 2019-03470, 2018-05973]
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    Potential energy surfaces of adsorption and migration of transition metal atoms on nanoporus materials: The case of nanoporus bigraphene and G-C3N4 / I. Melchakova, K. M. Nikolaeva, E. A. Kovaleva [et al.] // Appl. Surf. Sci. - 2021. - Vol. 540. - Ст. 148223, DOI 10.1016/j.apsusc.2020.148223. - Cited References: 39. - The authors would like to thank Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; and Information Technology Centre, Novosibirsk State University for providing the access to their supercomputers. Publication was supported by Project FSWM-2020-0033 of Russian Ministry of Science and Education . - ISSN 0169-4332
   Перевод заглавия: Поверхностная потенциальная энергия адсорбции и миграции атомов переходных металлов на нанопористых материалах: случай нанопористого биграфена и G-C3N4
Кл.слова (ненормированные):
Bigraphene -- g-C3N4 -- Transition metal -- Adsorption -- Migration
Аннотация: First-row transition metal (TM) atoms adsorption and migration on nanoporus 2D materials like bigraphene with double vacancies and g-C3N4 as the active sites for TM nanocluster's growth was studied within the framework of density functional theory. Both thermodynamic and kinetic aspects of composite synthesis were discussed. It was found that potential barriers of adatom's migration from bigraphene's outer surface to the interlayer space through the double vacancy are rather low values. High potential barriers of TM migration along the carbon plane prevents TM clusterization due to enhanced chemical activity of double vacancies which gives a possibility to capture the surface adatoms. As was shown for the monolayer graphene, the decrease of vacancies concentration reduces the barrier of adatom migration along the surface while the second graphene sheet in bigraphene stabilizes the structure. The behavior of TM-atom regarding g-CN2 and g-CN1 nanosheets was investigated. Potential energy surfaces were obtained and discussed. The migration barriers were found surmountable that means high probability of migration of TM adatoms to global minima and formation of TM vacancies. Comparison of barriers values with Boltzmann factor demonstrated that just standalone temperature fluctuations cannot initiate structural transitions. The properties of designed structures can be of interest of catalysts and biosensors for biomedical applications.

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Держатели документа:
Kyungpook National University, 80 Daehakro, Bukgu, Daegu, 41566, South Korea
Siberian Federal University, 79 Svobodny Pr., Krasnoyarsk, 660041, Russian Federation
Tomsk State University, 36 Lenin Ave., Tomsk, 634050, Russian Federation
Kirensky Institute of Physics, FRC KSC SB RAS, 50 Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Melchakova, I.; Nikolaeva, K. M.; Kovaleva, E. A.; Tomilin, F. N.; Томилин, Феликс Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Tchaikovskaya, O. N.; Avramov, P. V.; Kuzubov, A. A.
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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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    Cholesteric layers with tangential-conical surface anchoring for an electrically controlled polarization rotator / V. S. Sutormin, M. N. Krakhalev, I. V. Timofeev [et al.] // Opt. Mater. Express. - 2021. - Vol. 11, Is. 5. - P. 1527-1536, DOI 10.1364/OME.425130. - Cited References: 25. - Russian Science Foundation (Grant No. 18-72-10036) . - ISSN 2159-3930
   Перевод заглавия: Холестерические слои с тангенциально-коническим поверхностным сцеплением для электро-управляемого вращателя поляризации
Кл.слова (ненормированные):
Azimuthal rotation -- Cholesteric helix -- Conical boundary condition -- Conical surfaces -- Control voltages -- Controlled polarization -- Polarization characteristics -- Voltage dependence
Аннотация: The voltage dependences of polarization characteristics of light passed through the cholesteric layers with tangential-conical boundary conditions have been investigated. It has been shown that such layers allow turning the polarization azimuth more than 70˚ because of the unique untwisting effect of the cholesteric helix, due to free azimuthal rotation of the director on the substrate with conical anchoring. Optical cells under study have some advantages (low control voltage, smooth variation of polarization azimuth, simplicity of design) and can be used as an electrically controlled polarization rotator of white light.

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Держатели документа:
Federal Research Center Ksc Sb Ras, Kirensky Institute of Physics, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation

Доп.точки доступа:
Sutormin, V. S.; Сутормин, Виталий Сергеевич; Krakhalev, M. N.; Крахалев, Михаил Николаевич; Timofeev, I. V.; Тимофеев, Иван Владимирович; Bikbaev, R. G.; Бикбаев, Рашид Гельмединович; Prishchepa, O. O.; Прищепа, Оксана Олеговна; Zyryanov, V. Ya.; Зырянов, Виктор Яковлевич
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Fabrication of Extremely Concentrated Silver Hydrosols without Additional Stabilizers / S. A. Vorobyev, M. N. Likhatski, A. S. Romanchenko [et al.] // ACS Sustain. Chem. Eng. - 2020. - Vol. 8, Is. 46. - P. 17225-17233, DOI 10.1021/acssuschemeng.0c06006. - Cited References: 64. - This research was supported by the Russian Science Foundation, grant 18-73-00142 (S.A.V.). We acknowledge that facilities of the Krasnoyarsk Regional Research Equipment Centre of SB RAS were employed in the work . - ISSN 2168-0485
Кл.слова (ненормированные):
silver nanoparticles -- Carey Lea colloid -- dense hydrosols -- synthesis -- dynamic light scattering -- hydrophilic surfaces
Аннотация: Applications of silver nanoparticles (Ag NPs) in modern technologies require environmentally friendly methods of large-scale production of the nanoparticles with controlled morphology and surface state in the form of high-concentration metal sols with minimal quantities of organic stabilizers. Herein, we report a procedure based on reduction of aqueous silver nitrate with ferrous sulfate in the presence of citrate ions. We studied the effect of various factors on the chemical reaction by applying transmission electron microscopy, ultraviolet-visible absorption spectroscopy, and dynamic light scattering (DLS) and proposed protocols with reduced quantities of the reagents allowing preparation of uniform spherical Ag NPs of 5 to 15 nm in diameter. A DLS study of sols after dilution was employed to estimate the tendency of colloidal particles to interact in order to optimize post-synthetic purification and concentration procedures. Particularly, filtration instead of centrifugation and electrolytic coagulation with trisodium citrate in place of sodium nitrate were utilized to produce extremely concentrated, more than 1000 g/L Ag, and stable silver hydrosols with no additional stabilizers. The chemical, X-ray photoelectron spectroscopy, and thermogravimetric analyses demonstrated that the Ag NPs contained citrate-derived capping ligands, and low amounts of Fe are appropriated for chemical and low-temperature sintering, surface functionalization, nanofluidics, and other applications.

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Держатели документа:
Institute of Chemistry and Chemical Technology, Krasnoyarsk Science Center of the Siberian Branch of the Russian Academy of Sciences, Akademgorodok 50/24, Krasnoyarsk, 660036, Russian Federation
Kirensky Institute of Physics, Krasnoyarsk Science Center of the Siberian Branch of the Russian Academy of Sciences, Akademgorodok 50/38, Krasnoyarsk, 660036, Russian Federation
Reshetnev Siberian State University of Science and Technology, 31, Krasnoyarsky Rabochy Av., Krasnoyarsk, 660037, Russian Federation

Доп.точки доступа:
Vorobyev, S. A.; Likhatski, M. N.; Romanchenko, A. S.; Fetisova, O. Y.; Kazachenko, A. S.; Volochaev, M. N.; Волочаев, Михаил Николаевич; Mikhlin, Y. L.; Михлин, Юрий Леонидович
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10.

L-Band Emission of Rough Surfaces: Comparison between Ex perimental Data and Different Modeling Approaches / Lawrence, H.Demontoux, F. [et al.] // 11th Specialist Meeting on Microwave Radiometry and Remote Sensing of the Environment, MicroRad 2010 : Proceedings. - 2010. - P27–32

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Держатели документа:
Лаборатория радиофизики дистанционного зондирования Института физики им. Л.В. Киренского СО РАН

Доп.точки доступа:
Lawrence, H.; Demontoux, F.; Wigneron, J.-P.; Mialon, A.; Tzong-Dar, Wu.; Mironov, V. L.; Миронов, Валерий Леонидович; Liang, Chen; Jianchen, Shi; Kerr, Y; Microwave Radiometry and Remote Sensing of the Environment, specialist Meeting on(11 ; 2011 ; март ; 5-9 ; Rome)
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