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    Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method / D. G. Fedorov [et al.] // Chem. Phys. Lett. - 2009. - Vol. 477, Is. 1-3. - P. 169-175, DOI 10.1016/j.cplett.2009.06.072. - Cited Reference Count: 49. - Гранты: We thank Professor M. Suenaga of Kyushu University for continuing his development of the modeling software FACIO and its FMO interface. D. G. F. and K. K. were supported by the a Grant-in- Aid for Scientific Research (JSPS, Japan) and the Next Generation SuperComputing Project, Nanoscience Program (MEXT, Japan). J.H.J. was supported by a Skou Fellowship from the Danish Research Agency (Forskningsradet for Natur og Univers). - Финансирующая организация: JSPS, Japan; Next Generation SuperComputing Project; MEXT, Japan; Danish Research Agency . - JUL 28. - ISSN 0009-2614
Рубрики:
DENSITY-FUNCTIONAL THEORY
   GEOMETRY OPTIMIZATIONS
   SEMICONDUCTOR NANOWIRES
   SILICON NANOWIRES
   METHOD FMO
   ENERGY
   SURFACES
   RECONSTRUCTION
   CHEMISTRY
   PROTEINS
Кл.слова (ненормированные):
Energy gradients -- Fragment molecular orbital methods -- Future applications -- Geometry optimization -- Numerical criteria -- Silicon Nanowires -- Molecular modeling -- Molecular orbitals
Аннотация: We have developed and implemented the analytic energy gradient for the bond detachment scheme in the fragment molecular orbital method (FMO) suitable to describe solids, and applied it to the geometry optimization of a silicon nanowire at several levels of theory. In addition, we have examined in detail the effects of the particular choice of the fragmentation upon the accuracy and introduced a number of numerical criteria to characterize the errors. The established route is expected to provide guidance for future applications of FMO to surfaces, solids and nanosystems. (C) 2009 Elsevier B. V. All rights reserved.

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Держатели документа:
Natl Inst Adv Ind Sci & Technol, RICS, Tsukuba, Ibaraki 3058568, Japan
SB RAS, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Univ Copenhagen, Dept Chem, DK-2100 Copenhagen, Denmark
Kyoto Univ, Grad Sch Pharmaceut Sci, Sakyo Ku, Kyoto 6068501, Japan

Доп.точки доступа:
Fedorov, D.G.; Kitaura, K.; Avramov, P. V.; Аврамов, Павел Вениаминович; Jensen, J.H.
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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

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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; 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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    Atomic Structure and Energetic Stability of Complex Chiral Silicon Nanowires / P. V. Avramov [et al.] // J. Phys. Chem. C. - 2010. - Vol. 114, Is. 35. - P. 14692-14696, DOI 10.1021/jp1016399. - Cited Reference Count: 36. - Гранты: This work was supported by a CREST (Core Research for Evolutional Science and Technology) grant in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena from the Japan Science and Technology Agency (JST) and a collaborative RFBR-JSPS grant No. 09-02-92107-Phi. S.I. also acknowledges support by the Program for Improvement of Research Environment for Young Researchers from Special Coordination Funds for Promoting Science and Technology (SCF) commissioned by the Ministry of Education, Culture, Sports, Science, and Technology (MEXT) of Japan. L.Ch. acknowledges support by the Presidium of Russian Academy of Sciences (Program No. 27). - Финансирующая организация: CREST (Core Research for Evolutional Science and Technology); Japan Science and Technology Agency (JST); RFBR-JSPS [09-02-92107]; Special Coordination Funds for Promoting Science and Technology (SCF); Presidium of Russian Academy of Sciences [27] . - SEP 9. - ISSN 1932-7447
Рубрики:
DENSITY-FUNCTIONAL METHODS
   GROWTH
   EXCHANGE
   NANOHELICES
   NANOSPRINGS
Кл.слова (ненормированные):
Ab initio -- Atomic structure -- Chiral complexes -- Consecutive shifts -- DFT method -- Energetic stability -- HOMO-LUMO gaps -- Metastable structures -- Potential barriers -- Si atoms -- Silicon Nanowires -- Unit cell parameters -- Atoms -- Chirality -- Electronic structure -- Enantiomers -- Metastable phases -- Nanowires -- Stereochemistry -- Wire -- Crystal atomic structure
Аннотация: Atomic and electronic structure and energetic stability of newly proposed pentagonal and hexagonal chiral complex silicon nanowires (NWs) composed of five or six (I 10) oriented crystalline fragments were studied using the ab initio DFT method. The chirality of the wires was caused by consecutive shifts of each fragment by 1/5 or 1/6 of the wire unit cell parameter and rotations of 4 degrees and 3.3 degrees for achiral pentagonal or hexagonal wires, respectively. Chirality causes the HOMO-LUMO gap to reduce by 0.1 eV. Chiral silicon nanowires are found to be metastable structures with a 4,5 (kcal/mol)/Si atom potential barrier for reversible chiral achiral transformation.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, SB, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Kyoto Univ, Fukui Inst Fundamental Chem, Sakyo Ku, Kyoto 6068103, Japan
Nagoya Univ, Inst Adv Res, Nagoya, Aichi 4648602, Japan
Nagoya Univ, Dept Chem, Nagoya, Aichi 4648602, Japan
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Minami, S.; Morokuma, K.; Irle, S.; Chernozatonskii, L.A.
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    Atypical quantum confinement effect in silicon nanowires / P. B. Sorokin [et al.] // J. Phys. Chem. A. - 2008. - Vol. 112, Is. 40. - P9955-9964, DOI 10.1021/jp805069b. - Cited Reference Count: 25. - Гранты: This work was in part partially supported by a CREST (Core Research for Evolutional Science and Technology) grant in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena from the Japan Science and Technology Agency (JST) as well as by Russian Fund of Basic Researches (grant 08-02-01096) (L.A.C.). P.V.A. acknowledges the encouragement of Dr. Keiji Morokuma, Research Leader at Fukui Institute for Fundamental Chemistry. The geometry of all presented structures was visualized by ChemCraft software.SUP25/SUP L.A.C. acknowledges I. V. Stankevich for help and fruitful discussions. P.B.S. is grateful to the Joint Supercomputer Center of the Russian Academy of Sciences for access to a cluster computer for quantum-chemical calculations. - Финансирующая организация: Japan Science and Technology Agency (JST); Russian Fund of Basic Researches [08-02-01096] . - OCT 9. - ISSN 1089-5639
Рубрики:
ELECTRONIC-STRUCTURE
   OPTICAL-PROPERTIES
   SI
   DENSITY
   WIRES
   EXCHANGE
   ATOMS
   DOTS
Кл.слова (ненормированные):
Electric wire -- Energy gap -- Gallium alloys -- Mathematical models -- Nanostructured materials -- Nanostructures -- Nanowires -- Quantum confinement -- Quantum electronics -- Semiconductor quantum dots -- Silicon -- Ami methods -- Band gaps -- Blue shifts -- Dinger equations -- Linear junctions -- Monotonic decreases -- Quantum confinement effects -- Quantum dots -- Semiempirical -- Silicon nanowires -- System sizes -- Theoretical models -- Nanocrystalline silicon -- nanowire -- quantum dot -- silicon -- article -- chemistry -- electron -- quantum theory -- Electrons -- Nanowires -- Quantum Dots -- Quantum Theory -- Silicon
Аннотация: The quantum confinement effect (QCE) of linear junctions of silicon icosahedral quantum dots (IQD) and pentagonal nanowires (PNW) was studied using DFT and semiempirical AM1 methods. The formation of complex IQD/PNW structures leads to the localization of the HOMO and LUMO on different parts of the system and to a pronounced blue shift of the band gap; the typical QCE with a monotonic decrease of the band gap upon the system size breaks down. A simple one-electron one-dimensional Schrodinger equation model is proposed for the description and explanation of the unconventional quantum confinement behavior of silicon IQD/PNW systems. On the basis of the theoretical models, the experimentally discovered deviations from the typical QCE for nanocrystalline silicon are explained.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
LV Kirenskii Inst Phys, SB RAS, Krasnoyarsk 660036, Russia
RAS, N M Emanuel Inst Biochem Phys, Moscow 119334, Russia
Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan
Natl Inst Adv Ind Sci & Technol, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan

Доп.точки доступа:
Sorokin, P. B.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Avramov, P. V.; Chernozatonskii, L.A.; Fedorov, D.G.
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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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Beta-phase silicon nanowires: structure and properties [Text] / P. B. Sorokin, P. V. Avramov [et al.] // 9th Biennial International Workshop "Fullerenes and Atomic Clusters" (IWFAC 2009) : July 6-10, 2009, St Petersburg, Russia : abstracts. - 2009. - Ст. P4.4. - P99

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Доп.точки доступа:
Sorokin, P.B.; Avramov, P.V.; Demin, V.A.; Chernozatonskii, L.A.; "Fullerenes and Atomic Clusters", Biennial International Workshop(9 ; 2009 ; JUL)
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Bulgakov, E. N.
Resonant bending of silicon nanowires by incident light / E. N. Bulgakov, A. F. Sadreev // Opt. Lett. - 2020. - Vol. 45, Is. 19. - P. 5315-5318, DOI 10.1364/OL.406109. - Cited References: 29 . - ISSN 0146-9592
Кл.слова (ненормированные):
Aspect ratio -- Elastic waves -- Silicon -- Wave propagation
Аннотация: Coupling of two dielectric wires with a rectangular cross section gives rise to bonding and anti-bonding resonances. The latter is featured by extremal narrowing of the resonant width for variation of the aspect ratio of the cross section and distance between wires. A plane wave resonant to this anti-bonding resonance gives rise to unprecedent enhancement of the optical forces up to several nano Newtons per micrometer length of the wires. The forces oscillate with the angle of incidence of the plane wave but always try to repel the wires. If the wires are fixed at the ends, the light power 1.5mW/µm2 bends wires with length 50 µm by order 100 nm.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center, KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Reshetnev Siberian State University of Science and Technology, Krasnoyarsk, 660037, Russian Federation

Доп.точки доступа:
Sadreev, A. F.; Садреев, Алмаз Фаттахович; Булгаков, Евгений Николаевич
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Composition-driven crystal structure transformation and magnetic properties of electrodeposited Co–W alloy nanowires / E. Yoo, A. Y. Samardak, Y. S. Jeon [et al.] // J. Alloys Compd. - 2020. - Vol. 843. - Ст. 155902, DOI 10.1016/j.jallcom.2020.155902. - Cited References: 48. - This study was supported by the Samsung Research Funding & Incubation Center of Samsung Electronics under Project Number SRFC-TA1703-06, and by the Russian Ministry of Science and Higher Education under the state task (0657 -2020-0013), by Act 211 of the Government of the Russian Federation (02.A03.21.0011). . - ISSN 0925-8388
Кл.слова (ненормированные):
Co–W alloy -- Nanowire -- Electrodeposition -- Crystal structure -- Electrodeposition -- First-order reversal curve
Аннотация: The cobalt (Co)–tungsten (W) alloys exhibit unique combinations of mechanical and magnetic properties, biocompatibility, resistance against corrosion, wear, and high-temperature, which makes them desirable materials for various practical applications. A nanoporous template with incorporated Co–W alloy nanowires is a soft magnetic composite, whose dielectric and magnetic properties can be tuned through the host material, pore distribution and size, Co–W composition and crystal structure, and geometry of the nanowires. Here, we report the composition-dependent structural and magnetic properties of Co–W alloy nanowires embedded in alumina templates by electrodeposition. The addition of W transforms cobalt from the crystalline hexagonal-close-packed (hcp) Co to a mixed nanocrystalline/amorphous-like Co(W) solid solution with ferromagnetic behavior and composition similar to that of the weakly magnetic Co3W compound. The combination of the approach to magnetic saturation, anisotropy field distribution method, micromagnetic simulations, and first-order reversal curve diagram identification method elucidates the structure-driven magnetization reversal processes in both individual nanowires and magnetostatically coupled array as a whole.

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Department of Materials Science and Engineering, Korea University, Seoul, 02841, South Korea
School of Natural Sciences, Far Eastern Federal University, Vladivostok, 690950, Russian Federation
National Research South Ural State University, Chelyabinsk, 454080, Russian Federation
Institute of Physics, SB Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Yoo, E.; Samardak, A. Y.; Jeon, Y. S.; Samardak, A. S.; Ognev, A. V.; Komogortsev, S. V.; Комогорцев, Сергей Викторович; Kim, Y. K.
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    Conversion of magnetic anisotropy in electrodeposited Co-Ni alloy nanowires / A. S. Samardak [et al.] // J. Magn. Magn. Mater. - 2015. - Vol. 383. - P. 94-99, DOI 10.1010/j.jmmm.2014.10.047. - Cited References:24. - This work was supported in part by the Russian Ministry of Education and Science and Far Eastern Federal University. M.N acknowledges the student financial support of Iranian Nanotechnology Initiative Council. . - ISSN 0304. - ISSN 1873-4766
   Перевод заглавия: Конверсия магнитной анизотропии в электроосажденных нанонитях сплава CoNi

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
COBALT NANOWIRES
ARRAYS
Кл.слова (ненормированные):
Coercive force -- Magnetic anisotropy -- Magnetic hysteresis -- Binary alloy -- nanowires -- Alumina template -- Electrodeposition
Аннотация: In this paper, the influence of alternating current (ac) electrodeposition frequency and waveform is reported on chemical composition, microstructure and consequently magnetic properties of Co-Ni binary alloy nanowire arrays embedded in an alumina template. For sinusoidal and square electrodeposition waveforms the easy axis of magnetization rotates from being parallel to perpendicular orientation to nanowire long axis as the deposition frequency increases from 200 to 800 Hz. The reason for the drastic change of magnetic anisotropy in nanowires is attributed to the increase of cobalt content and the crystal structure phase transformation from fcc-hcp mixture at high Ni content to imp at high Co content. We explain the conversion of magnetic behavior of nanowire arrays in terms of a competition between the shape and magnetocrystalline anisotropies. (C) 2014 Elsevier B.V. All rights reserved.

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Держатели документа:
Far Eastern Fed Univ, Sch Nat Sci, Vladivostok, Russia.
Sahand Univ Technol, Fac Mat Engn, Tabriz, Iran.
SB Russian Acad Sci, Inst Phys, Krasnoyarsk, Russia.

Доп.точки доступа:
Samardak, A. S.; Nasirpouri, F.; Nadi, M.; Sukovatitsina, E. V.; Ognev, A. V.; Chebotkevich, L. A.; Komogortsev, S. V.; Комогорцев, Сергей Викторович; Russian Ministry of Education and Science; Far Eastern Federal University; Iranian Nanotechnology Initiative Council
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10.

Cu-Ag and Ni-Ag meshes based on cracked template as efficient transparent electromagnetic shielding coating with excellent mechanical performance / A. S. Voronin, Y. V. Fadeev, I. V. Govorun [et al.] // J. Mater. Sci. - 2021. - Vol. 56. Is. 26. - P. 14741-14762, DOI 10.1007/s10853-021-06206-4. - Cited References: 79. - This work was supported by Russian Foundation for Basic Research project «mol_a» № 18-38-00852 and a scholarship from the President of the Russian Federation SP-2235.2019.1. The sputtering Ag seed mesh and physicochemical analysis of materials was carried out on the equipment of Krasnoyarsk Regional Center of Research Equipment of Federal Research Center «Krasnoyarsk Science Center SB RAS» . - ISSN 0022-2461. - ISSN 1573-4803

РУБ Materials Science, Multidisciplinary
Рубрики:
COPPER NANOWIRES
   METALLIC MESH
   PLASTIC SUBSTRATE
   ELECTRODES
   FILMS
Аннотация: Nowadays, the technical advances call for efficient electromagnetic interference (EMI) shielding of transparent devices which may be subject to data theft. We developed Cu–Ag and Ni–Ag meshes on flexible PET substrate for highly efficiency transparent EMI shielding coating. Cu–Ag and Ni–Ag meshes obtained with galvanic deposition of copper and nickel on thin Ag seed mesh which was made by cracked template method. Coefficients S11, S21 and shielding efficiency (SE) were measured for Cu–Ag and Ni–Ag meshes in X-band (8–12 GHz) and K-band (18–26.5 GHz). 90 s copper deposition increase SE from 23.2 to 43.7 dB at 8 GHz with a transparency of 82.2% and a sheet resistance of 0.25 Ω/sq. The achieved maximum SE was 47.6 dB for Cu–Ag mesh with 67.8% transparency and 41.1 dB for Ni–Ag mesh with 77.8% transparency. Cu–Ag and Ni–Ag meshes have high bending and long-term stability. Minimum bend radius is lower than 100 µm. This effect allows to produce different forms of transparent shielding objects, for example, origami method. Our coatings are the leading among all literary solutions in three-dimensional coordinates: of sheet resistance–optical transmittance–cost of produced.

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Держатели документа:
Russian Acad Sci, Siberian Branch, Krasnoyarsk Sci Ctr, Fed Res Ctr,FRC KSC SB RAS, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Reshetnev Univ, Reshetnev Siberian State Univ Sci & Technol, Krasnoyarsk 660037, Russia.
Russian Acad Sci, Siberian Branch, Inst Chem & Chem Technol, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Voronin, A. S.; Fadeev, Y. V.; Govorun, I. V.; Говорун, Илья Валерьевич; Podshivalov, I. V.; Подшивалов, Иван Валерьевич; Simunin, M. M.; Tambasov, I. A.; Тамбасов, Игорь Анатольевич; Karpova, D. V.; Smolyarova, T. E.; Смолярова, Татьяна Евгеньевна; Lukyanenko, A. V.; Лукьяненко, Анна Витальевна; Karacharov, A. A.; Nemtsev, I. V.; Немцев, Иван Васильевич; Khartov, S. V.; Russian Foundation for Basic Research projectRussian Foundation for Basic Research (RFBR) [18-38-00852]; Russian FederationRussian Federation [SP-2235.2019.1]
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