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Theoretical study of the lithium diffusion in the crystalline and amorphous silicon as well as on its surface [] / A. S. Fedorov [et al.] // Solid State Phenom. : Selected, peer reviewed papers. - 2014. - Vol. 213: Physics and Technology of Nanostructured Materials II. - P. 29-34, DOI 10.4028/www.scientific.net/SSP.213.29. - Cited References: 21 . - ISSN 1662-9779. - ISSN 978-3-037
Кл.слова (ненормированные):
Ab initio calculations -- Diffusion -- Lithium-ion accumulators -- Silicon
Аннотация: Using the PAW DFT-GGA method and numerical solving of master equation the diffusion rates of lithium atoms inside both crystal and amorphous silicon of LixSi (x= 0.0.5) composition have been calculated for different temperatures. It is shown the diffusion rate for amorphous silicon is ~10 times greater than that for the crystal silicon. For both structures the rate is increased by 1.5-2 orders of magnitude while the lithium concentration is increased up to 0.5 value. This should result in that the LixSi/Si interface will be sharp. This fact has been further confirmed using molecular dynamic calculations based on Angular Dependent Potential (ADP) model. Also binding energies of Li atoms lying on different sites of Si (001) surface as well as the potential barriers for the atom jumps both along the surface and in the subsurface layers have been calculated. The data show the Li atoms move along the surface very easily but their jumps into subsurface layers are very difficult due to the high potential barrier values. В© (2014) Trans Tech Publications, Switzerland.

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Galkin, N. \ed.\; Fedorov, A. S.; Федоров, Александр Семенович; Kuzubov, A. A.; Кузубов, Александр Александрович; Eliseeva, N. S.; Popov, Z. I.; Попов, Захар Иванович; Visotin, M. A.; Galkin, N. G.; Asian School-Conference on Physics and Technology of Nanostructured Materials(2 ; 2013 ; Aug. ; 20-27 ; Vladivostok); Азиатская школа-конференция по физике и технологии наноструктурированных материалов(2 ; 2013 ; авг. ; 20-27 ; Владивосток)
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    Fedorov, A. S.
    Expansion of endohedral fullerene formation statistical model / A. S. Fedorov, M. A. Visotin // Third Asian school-conference on physics and technology of nanostructured materials (ASCO-NANOMAT 2015) : proceedings. - Vladivostok : Dalnauka, 2015. - Ст. V.22.09o. - P. . - ISBN 978-5-8044-1556-4
   Перевод заглавия: Особенности спектра стоячих спиновых волн в гранулированных и градиентных мультислойных пленках на основе кобальта

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Visotin, M. A.; Высотин, Максим Александрович; Федоров, Александр Семенович; Asian School-Conference on Physics and Technology of Nanostructured Materials(3 ; 2015 ; Aug. ; 19-26 ; Vladivostok); Азиатская школа-конференция по физике и технологии наноструктурированных материалов(3 ; 2015 ; авг. ; 19-26 ; Владивосток)
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Prediction and theoretical investigation of new 2D and 3D periodical structures, having graphene-like bandstructures / A. S. Fedorov [et al.] // Phys. Status Solidi B. - 2015. - Vol. 252, Is. 11. - P. 2407-2411, DOI 10.1002/pssb.201552226. - Cited References: 27. - This work was supported by the Ministry of Education and Science of Russia (Russian-Japanese joined project, Agreement No. 14.613.21.0010, ID RFMEFI61314 x 0010). The authors are grateful to the Joint Supercomputer Center of Russian Academy of Sciences, Moscow and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for the opportunity of using their computer clusters to perform the calculations . - ISSN 0370-1972

РУБ Physics, Condensed Matter
Рубрики:
BRILLOUIN-ZONE INTEGRATIONS
   INITIO MOLECULAR-DYNAMICS
   AUGMENTED-WAVE METHOD
   DIRAC FERMIONS
   ELECTRON-GAS
   TRANSITION
   POINTS
Кл.слова (ненормированные):
DFT calculations -- Dirac cones -- Graphene -- Nanoparticles
Аннотация: A new family of planar nanostructures having graphene-like electronic band structure is theoretically investigated by density functional theory (DFT). Based on general perturbation theory and a tight-binding model, it was shown that graphene-like planar structures, consisting of identical nanoparticles with relatively weak contacts between them, should have an electronic band structure with Dirac cones. Two such structures, consisting of 71- or 114-silicon atom nanoparticles, were investigated by DFT using VASP software package. The band-structure calculations show the presence of Dirac cones with electron group velocity equal to 1.05 × 105 and 0.53 × 105 m/s, respectively. By generalizing the theory, a new family of 3D structures having intersecting areas with linear dispersion in the band structures was derived. As an example, the band structure of identical 25-atom silicon nanoclusters arranged in a simple cubic lattice was calculated. It was shown that the band structure has features similar to the Dirac cones.

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Держатели документа:
Kirensky Institute of Physics, Akademgorodok 50, Krasnoyarsk, Russian Federation
Siberian Federal University, av. Svobodny 79, Krasnoyarsk, Russian Federation
National University of Science and Technology MISiS, av. Leninskiy 4, Moscow, Russian Federation

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Popov, Z. I.; Попов, Захар Иванович; Kuzubov, A. A.; Кузубов, Александр Александрович; Visotin, M. A.
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Ab initio and empirical modeling of lithium atoms penetration into silicon / N. S. Mikhaleva [et al.] // Comput. Mater. Sci. - 2015. - Vol. 109. - P. 76-83, DOI 10.1016/j.commatsci.2015.06.024. - Cited References: 69. - The authors would like to thank the Institute of Computational Modeling SB RAS, Krasnoyarsk, Information Technology Centre Novosibirsk State University, for providing access to their computational resources. The reported study was supported by RFBR, research project No. 14-02-31071, 14-02-31309, 12-02-00640, by the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (project No. NSh-2886.2014.2), Increase Competitiveness Program of NUST "MISiS" (No. K2-2015-033). The authors also would like to thank Prof. Stephan Irle and L.R. Moskvina for fruitful discussions and helpful ideas. . - ISSN 0927-0256

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

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

Доп.точки доступа:
Mikhaleva, N. S.; Михалева, Наталья Сергеевна; Visotin, M. A.; Popov, Z. I.; Попов, Захар Иванович; Kuzubov, A. A.; Кузубов, Александр Александрович; Fedorov, A. S.; Федоров, Александр Семенович
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    Теоретическое исследование внедрения атомов лития в кремний / Н. С. Михалева [и др.] // Вестник СибГАУ. - 2015. - Т. 16, № 2. - С. 456-463. - Библиогр.: 55 . - ISSN 1816-9724
   Перевод заглавия: Theoretical study of lithium atoms penetration into silicon
Кл.слова (ненормированные):
ДИФФУЗИЯ -- ЛИТИЙ -- КРЕМНИЙ -- DFT -- DIFFUSION -- LITHIUM -- SILICON
Аннотация: Рассматривается процесс диффузии атомов лития в приповерхностные слои кремния (001). Расчеты выполнялись в рамках теории функционала плотности. Показано, что при малой концентрации лития на реконструированной поверхности кремния (001) энергия связи в подповерхностном слое ниже, чем на поверхности, что препятствует диффузии лития внутрь кристалла. Подобная ситуация существенно не меняется при увеличении температуры. Анализ частот перескока одиночных атомов лития с поверхности в приповерхностные слои показал, что в случае малых концентраций миграция атомарного Li будет осуществляться практически по одному пути реакции (из положения L-состояния, в котором литий находится в канале между димерами). При концентрации лития в два монослоя, наоборот, диффузия в подповерхностные слои становится более предпочтительна. Поскольку при достижении концентрации в один монослой происходит изменение симметрии димеров, диффузия лития внутрь кристалла также облегчается вследствие увеличения плотности положений в каналах между димерами. Таким образом, результат моделирования позволил объяснить причину экспериментального факта затруднения диффузии лития при прохождении через данную поверхность и определить пути возможной модификации поверхности, которая должна увеличить энергию связи атомов лития в приповерхностных состояниях при низких степенях заполнения им поверхности.
The article deals with a theoretical investigation of lithium diffusion through silicon (001) surface within density functional theory formalism. It was shown that it is more energetically favorable for dilute lithium atoms to stay atop fully-relaxed silicon (001) surface than beneath it. This fact hampers the diffusion into the silicon crystal and the situation doesn't change significantly with increase in temperature. The frequencies of lithium atom hopping from the surface to the subsurface layers of silicon crystal were estimated. The analysis of frequencies for different transition paths indicates that in the case of dilute concentration Li atoms are likely to migrate through the surface from one type of sites (site L-located in channels between silicon dimers). With increasing of lithium concentration up to 1 monolayer and further, the silicon (001) surface swaps the asymmetric dimers reconstruction model for symmetric, leading to doubling of number of the sites in between silicon dimers. After the concentration reaches 2 monolayers, the binding energy of Li atoms on the surface becomes less than binding energy beneath the surface, so the diffusion turns to be thermodynamically allowed. As a result of the investigation, the ab-initio modeling puts light on the cause of experimentally observed decelerated lithium diffusion through silicon (001) surface and delivers an opportunity to determine possible techniques for surface modification, which will increase lithium atom binding energies in sites beneath silicon surface at low lithium concentrations.

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Держатели документа:
Сибирский федеральный университет, Институт цветных металлов и материаловедения
Институт физики им. Л. В. Киренского СО РАН

Доп.точки доступа:
Михалева, Н. С.; Mikhaleva, N. S.; Кузубов, Александр Александрович; Kuzubov, A. A.; Попов, Захар Иванович; Popov, Z. I.; Еремина, А. Д.; Eremina, A. D.; Высотин, Максим Александрович; Visotin, M. A.
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Molecular dynamical modelling of endohedral fullerenes formation in plasma / A. S. Fedorov [et al.] // IOP Conf. Ser.: Mater. Sci. Eng. - 2016. - Vol. 110, Is. 1, DOI 10.1088/1757-899X/110/1/012078
Аннотация: The initial stages of fullerene and endohedral metallofullerene (EMF) synthesis in carbon-helium plasma at 1500 K and 2500 K have been simulated with quantum chemical molecular dynamics (MD) based on density-functional tight-binding (DFTB). The cases of formation of large (>100 atoms) sp2-carbon clusters with scandium atoms inside were observed. These clusters are considered as precursors of fullerenes or EMFs, and thus it is shown that formation of EMFs can be explained within the framework of »shrinking hot giant« mechanism. Also, the dependence of formation rates on plasma parameters, including temperature, buffer gas and metal atoms concentrations, has been studied.

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Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Kovaleva, E. A.; Lubkova, T. A.; Popov, Z. I.; Попов, Захар Иванович; Kuzubov, A. A.; Кузубов, Александр Александрович; Visotin, M. A.; Irle, S.; International Scientific Conference on Radiation-Thermal Effects and Processes in Inorganic Materials(11 ; 31 Aug. - 10 Sept. 2015)
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DFT investigation of electronic structures and magnetic properties of halides family MeHal3 (Me=Ti, Mo,Zr,Nb, Ru, Hal=Cl,Br,I) one dimensional structures / A. A. Kuzubov [et al.] // J. Magn. Magn. Mater. - 2017. - Vol. 440: EURO-Asian Symposium on Trends in Magnetism (EASTMAG) (AUG 15-19, 2016, Siberian Fed Univ, Krasnoyarsk, RUSSIA). - P. 93-96, DOI 10.1016/j.jmmm.2016.12.054. - Cited References:16. - This work was supported by the Russian Science Foundation, Project no. 16-13-00060. N.S.M. thanks the Russian Foundation for Basic Research, project RFBR 16-32-60003 mol_a_dk, for the financial support of ZrIINF3/INF, TiIINF3/INF and NbIINF3/INF electronic structure calculations . - ISSN 0304-8853. - ISSN 1873-4766

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE
Кл.слова (ненормированные):
Transition metal trihalides -- Magnetic properties -- Thermoelectric -- conversion -- Density functional theory
Аннотация: Using DFT GGA calculations, electronic structure and magnetic properties of wide family of transition metal trihalides (TMHal3) (Zr, Ti and Nb iodides, Mo, Ru, Ti and Zr bromides and Ti or Zr chlorides) are investigated. These structures consist of transition metal atoms chains surrounded by halides atoms. Chains are connected to each other by weak interactions. All TMHal3 compounds were found to be conductive along chain axis except of MoBr3 which is indirect gap semiconductor. It was shown that NbI3 and MoBr3 have large magnetic moments on metal atoms (1.17 and 1.81 µB, respectively) but other TMHal3 materials have small or zero magnetic moments. For all structures ferromagnetic and anti-ferromagnetic phases have almost the same energies. The causes of these properties are debated.

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Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Popova, M. I.; Kholtobina, A. S.; Mikhaleva, N. S.; Михалева, Наталья Сергеевна; Visotin, M. A.; Высотин Максим Александрович; Fedorov, A. S.; Федоров, Александр Семенович; Russian Science Foundation [16-13-00060]; Russian Foundation for Basic Research [RFBR 16-32-60003 mol_a_dk]; Euro-Asian Symposium "Trends in MAGnetism"(6 ; 2016 ; Aug. ; 15-19 ; Krasnoyarsk); "Trends in MAGnetism", Euro-Asian Symposium(6 ; 2016 ; Aug. ; 15-19 ; Krasnoyarsk); Институт физики им. Л.В. Киренского Сибирского отделения РАН
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Si/Fe flux ratio influence on growth and physical properties of polycrystalline β-FeSi2 thin films on Si(100) surface / I. A. Tarasov [et al.] // J. Magn. Magn. Mater. - 2017. - Vol. 440. - P. 144-152, DOI 10.1016/j.jmmm.2016.12.084. - Cited References:39. - This work was supported by the Russian Science Foundation, project no. 16-13-00060 . - ISSN 0304-8853. - ISSN 1873-4766

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
SEMICONDUCTING FESI2 FILMS
SPECTROSCOPIC ELLIPSOMETRY
EPITAXIAL-FILMS
Кл.слова (ненормированные):
β-FeSi2 iron disilicide -- Optical properties -- Reflection high-energy -- electron diffraction -- Raman spectroscopy -- ab initio calculation
Аннотация: This work investigates the Si/Fe flux ratio (2 and 0.34) influence on the growth of β-FeSi2 polycrystalline thin films on Si(100) substrate at 630 °C. Lattice deformations for the films obtained are confirmed by X-ray diffraction analysis (XRD). The volume unit cell deviation from that of β-FeSi2 single crystal are 1.99% and 1.1% for Si/Fe =2 and Si/Fe =0.34, respectively. Absorption measurements show that the indirect transition (~ 0.704 eV) of the Si/Fe =0.34 sample changes to the direct transition with a bandgap value of ~0.816 eV for the sample prepared at Si/Fe =2. The absorption spectrum of the Si/Fe =0.34 sample exhibits an additional peak located below the bandgap energy value with the absorption maximum of ~0.36 eV. Surface magneto-optic Kerr effect (SMOKE) measurements detect the ferromagnetic behavior of the β-FeSi2 polycrystalline films grown at Si/Fe =0.34 at T=10 K, but no ferromagnetism was observed in the samples grown at Si/Fe =2. Theoretical calculations refute that the cell deformation can cause the emergence of magnetization and argue that the origin of the ferromagnetism, as well as the lower absorption peak, is β-FeSi2 stoichiometry deviations. Raman spectroscopy measurements evidence that the film obtained at Si/Fe flux ratio equal to 0.34 has the better crystallinity than the Si/Fe =2 sample.

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Доп.точки доступа:
Tarasov, I. A.; Тарасов, Иван Анатольевич; Visotin, M. A.; Высотин Максим Александрович; Aleksandrovsky, A. S.; Александровский, Александр Сергеевич; Kosyrev, N. N.; Косырев, Николай Николаевич; Yakovlev, I. A.; Яковлев, Иван Александрович; Molokeev, M. S.; Молокеев, Максим Сергеевич; Lukyanenko, A. V.; Лукьяненко, Анна Витальевна; Krylov, A. S.; Крылов, Александр Сергеевич; Fedorov, A. S.; Федоров, Александр Семенович; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Russian Science Foundation [16-13-00060]; Euro-Asian Symposium "Trends in MAGnetism"(6 ; 2016 ; Aug. ; 15-19 ; Krasnoyarsk); "Trends in MAGnetism", Euro-Asian Symposium(6 ; 2016 ; Aug. ; 15-19 ; Krasnoyarsk); Институт физики им. Л.В. Киренского Сибирского отделения РАН
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    Quantum-chemical research of endohedral yttrium metallofullerenes / A. S. Kholtobina [et al.] // J. Sib. Fed. Univ. Math. Phys. - 2017. - Vol. 10, Is. 4. - P. 422-428 ; Журн. СФУ. Сер. "Математика и физика", DOI 10.17516/1997-1397-2017-10-4-422-428. - This work was supported by the Russian Foundation for Basic Research (no. 16-43-242148), Krasnoyarsk Regional Science Foundation (agreement 35/16 dated 18.11.2016) and by the pres- ident of Russia Scientific School program NSh 7559.2016.2. . - ISSN 1997-1397
   Перевод заглавия: Квантово-химическое исследование эндоэдральных иттриевых металлофуллеренов
Кл.слова (ненормированные):
Density functional theory -- Endohedral metallofullerenes -- Ferroelectric properties -- Y@C82
Аннотация: The structural and electronic properties of single molecule Y@C82, their join couple and crystal structure of Y@C82 were investigated by DFT-GGA approach. The calculations show that Y@C82 form stable crystal structures wich may have ferroelectric properties, so they can be applied in electronics as a ferroelectric memory.
Структурные и электронные свойства одиночного комплекса Y@C82, структуры, состоящей из двух комплексов Y@C82, а также данного комплекса в периодических условиях были исследованы в рамках DFT-GGA–подхода. Моделирование эндоэдральных металлофуллеренов Y@C82 показало возможность формирования из них стабильных кристаллических структур, которые обладают сегнетоэлектрическими свойствами, что может быть применено в электронике и сегнетоэлектрической памяти.

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Держатели документа:
Kirensky Institute of Physics, Akademgorodok, 50/38, Krasnoyarsk, Russian Federation
Siberian Federal University, Svobodny, 79, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Kholtobina, A. S.; Холтлбина, Анастасия С.; Tsyplenkova, D. I.; Цыпленкова, Дарья И.; Kuzubov, A. A.; Кузубов, Александр Александрович; Visotin, M. A.; Высотин Максим Александрович; Fedorov, A. S.; Федоров, Александр Семенович

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10.

VS2/7graphene heterostructures as promising anode material for Li-ion batteries / N. S. Mikhaleva [et al.] // J. Phys. Chem. C. - 2017. - Vol. 121, Is. 43. - P. 24179-24184, DOI 10.1021/acs.jpcc.7b07630. - Cited References: 64. - This work was supported by the government contract of the Ministry of Education and Science of the Russian Federation to Siberian Federal University (Grant No. 16.1455.2017/PCh). N. S. M. acknowledges the financial support of the RFBR, through the research project No. 16- 32-60003 mol-a-dk. M. A. V. acknowledges the financial support of the RFBR, through the research project No. 16-32- 00252 mol-a. Z. I. P. gratefully acknowledges the financial support of the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST MISiS (No. K2-2017-001) and the support of the RFBR through the research project No. 17-42- 190308 r-a. . - ISSN 1932-7447
Аннотация: Two-layer freestanding heterostructure consisting of VS2 monolayer and graphene was investigated by means of density functional theory computations as a promising anode material for lithium-ion batteries (LIB). We have investigated lithium atoms’ sorption and diffusion on the surface and in the interface layer of VS2/graphene heterostructure with both H and T configurations of VS2 monolayer. The theoretically predicted capacity of VS2/graphene heterostructures is high (569 mAh/g), and the diffusion barriers are considerably lower for the heterostructures than for bulk VS2, so that they are comparable to barriers in graphitic LIB anodes (∼0.2 eV). Our results suggest that VS2/graphene heterostructures can be used as a promising anode material for lithium-ion batteries with high power density and fast charge/discharge rates.

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Держатели документа:
Siberian Federal University, 79 Svobodny av., Krasnoyarsk, Russian Federation
National University of Science and Technology MISiS, 4 Leninskiy prospekt, Moscow, Russian Federation
Kirensky Institute of Physics, 50/38 Akademgorodok, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Mikhaleva, N. S.; Visotin, M. A.; Высотин Максим Александрович; Kuzubov, A. A.; Popov, Z. I.; Попов, Захар Иванович
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11.

New method for calculations of nanostructure kinetic stability at high temperature / A. S. Fedorov [et al.] // J. Magn. Magn. Mater. - 2017. - Vol. 440: EURO-Asian Symposium on Trends in Magnetism (EASTMAG) (AUG 15-19, 2016, Siberian Fed Univ, Krasnoyarsk, RUSSIA). - P. 167-170, DOI 10.1016/j.jmmm.2016.12.131. - Cited References:8. - The work was supported by the Russian Foundation for Basic Research Grant N15-02-06869A and by President of Russia Scientific School Program NSh 7559.2016.2. The authors would like to thank Joint Supercomputer Center of RAS, Moscow, for the access to the MVS 100K cluster and Institute of Computational Modelling of SB RAS, Krasnoyarsk, for providing the computational resources. . - ISSN 0304-8853. - ISSN 1873-4766

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
AUGMENTED-WAVE METHOD
Кл.слова (ненормированные):
Kinetic stability -- Nanostructures -- Graphene nanoribbons
Аннотация: A new universal method is developed for determination of nanostructure kinetic stability (KS) at high temperatures, when nanostructures can be destroyed by chemical bonds breaking due to atom thermal vibrations. The method is based on calculation of probability for any bond in the structure to stretch more than a limit value L-max, when the bond breaks. Assuming the number of vibrations is very large and all of them are independent, using the central limit theorem, an expression for the probability of a given bond elongation up to L-max is derived in order to determine the KS. It is shown that this expression leads to the effective Arrhenius formula, but unlike the standard transition state theory it allows one to find the contributions of different vibrations to a chemical bond cleavage. To determine the KS, only calculation of frequencies and eigenvectors of vibrational modes in the groundstate of the nanostructure is needed, while the transition states need not be found. The suggested method was tested on calculating KS of bonds in some alkanes, octene isomers and narrow graphene nanoribbons of different types and widths at the temperature T=1200 K. The probability of breaking of the C-C bond in the center of these hydrocarbons is found to be significantly higher than at the ends of the molecules. It is also shown that the KS of the octene isomers decreases when the double C=C bond is moved to the end of the molecule, which agrees well with the experimental data. The KS of the narrowest graphene nanoribbons of different types varies by 1-2 orders of magnitude depending on the width and structure, while all of them are by several orders of magnitude less stable at high temperature than the hydrocarbons and benzene.

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Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Kuzubov, A. A.; Visotin, M. A.; Tomilin, F. N.; Томилин, Феликс Николаевич; Russian Foundation for Basic Research [N15-02-06869A]; President of Russia Scientific School Program [NSh 7559.2016.2]; Euro-Asian Symposium "Trends in MAGnetism"(6 ; 2016 ; Aug. ; 15-19 ; Krasnoyarsk); "Trends in MAGnetism", Euro-Asian Symposium(6 ; 2016 ; Aug. ; 15-19 ; Krasnoyarsk); Институт физики им. Л.В. Киренского Сибирского отделения РАН
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12.

Iron silicides and pure iron epitaxial and highly-textured nanostructures on silicon: growth and their physical properties : Invited / I. A. Tarasov [et al.] // International workshop on actual problems of condensed matter physics : Program. Book of abstracts / Fed. Res. Center KSC SB RAS, Kirensky Inst. of phys., Sib. Fed. Univ. - Krasnoyarsk, 2017. - P. 23

Материалы совещания

Доп.точки доступа:
Ovchinnikov, S. G. \предс. прогр. ком.\; Овчинников, Сергей Геннадьевич; Tarasov, I. A.; Тарасов, Иван Анатольевич; Visotin, M. A.; Solovyov, L. A.; Соловьев, Леонид Александрович; Rautskii, M. V.; Рауцкий, Михаил Владимирович; Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Nemtsev, I. V.; Немцев, Иван Васильевич; Yakovlev, I. A.; Яковлев, Иван Александрович; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Federal Research Center KSC SB RAS; Kirensky Institute of Physics; Siberian Federal Univercity; International Workshop on Actual Problems of Condensed Matter Physics(27 Mar. - 1 Apr. 2017 ; Krasnoyarsk / Cheremushki)
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13.

DFT investigation of electronic and optical magnetic properties of one dimensional transition metal halide structuresTmHaI3 : Invited / A. S. Fedorov [et al.] // Int. workshop on actual probl. of cond. matt. phys. : Program. Book of abstracts / Fed. Res. Center KSC SB RAS, Kirensky Inst. of phys., Sib. Fed. Univ. - Krasnoyarsk, 2017. - P. 20

Материалы совещания

Доп.точки доступа:
Ovchinnikov, S. G. \предс. прогр. ком.\; Овчинников, Сергей Геннадьевич; Fedorov, A. S.; Федоров, Александр Семенович; Kuzubov, A. A.; Кузубов, Александр Александрович; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Popova, M. I.; Kholtobina, A. S.; Mikhaleva, N. S.; Visotin, M. A.; Federal Research Center KSC SB RAS; Kirensky Institute of Physics; Siberian Federal Univercity; International Workshop on Actual Problems of Condensed Matter Physics(27 Mar. - 1 Apr. 2017 ; Krasnoyarsk / Cheremushki)
}
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14.

Investigation of intrinsic defect magnetic properties in wurtzite ZnO materials / A. S. Fedorov [et al.] // J. Magn. Magn. Mater. - 2017. - Vol. 440. - P. 5-9, DOI 10.1016/j.jmmm.2016.12.130. - Cited References: 34. - We acknowledge the Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; the Institute of Computational Modeling of SB RAS, Krasnoyarsk; the Joint Supercomputer Center of RAS, Moscow and the ICC of Novosibirsk State University for providing the computing resources. This work was supported by the president of Russia Scientific School program NSh 7559.2016.2 and by the government contract of the Ministry of Education and Science of the Russian Federation to Siberian Federal University (Grant No. 16.1500.2014/K) and RFBR 16–32-60003 mol_a_dk. . - ISSN 0304-8853
Кл.слова (ненормированные):
ZnO -- Diluted magnetic semiconductors -- Defects -- Thin films -- DFT calculations -- Magnetic circular dichroism
Аннотация: Theoretical and experimental investigations of the ferromagnetism induced by intrinsic defects inside wurtzite zinc oxide structures are performed using magnetic field-dependent circular dichroism (MCD-H), direct magnetization measurement (M-H) by superconducting quantum interference device (SQUID) as well as by generalized gradient density functional theory (GGA-DFT). To investigate localized magnetic moments of bulk material intrinsic defects - vacancies, interstitial atoms and Frenkel defects, various-size periodic supercells are calculated. It is shown that oxygen interstitial atoms (Oi) or zinc vacancies (Znv) generate magnetic moments of 1,98 и 1,26 µB respectively, however, the magnitudes are significantly reduced when the distance between defects increases. At the same time, the magnetic moments of oxygen Frenkel defects are large (~1.5–1.8 µB) and do not depend on the distance between the defects. It is shown that the origin of the induced ferromagnetism in bulk ZnO is the extra spin density on the oxygen atoms nearest to the defect. Also dependence of the magnetization of ZnO (101̅0)and(0001) thin films on the positions of Oi and Znv in subsurface layers were investigated and it is shown that the magnetic moments of both defects are significantly different from the values inside bulk material. In order to check theoretical results regarding the defect induced ferromagnetism in ZnO, two thin films doped by carbon (C) and having Zn interstitials and oxygen vacancies were prepared and annealed in vacuum and air, respectively. According to the MCD-H and M-H measurements, the film, which was annealed in air, exhibits a ferromagnetic behavior, while the other does not. One can assume annealing of ZnO in vacuum should create oxygen vacancies or Zn interstitial atoms. At that annealing of the second C:ZnO film in air leads to essential magnetization, probably by annihilation of oxygen vacancies, formation of interstitial oxygen atoms or zinc vacancies. Thus, our experimental results confirm our theoretical conclusions that ZnO magnetization origin are Oi or Znv defects.

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Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Visotin, M. A.; Высотин Максим Александрович; Kholtobina, A. S.; Kuzubov, A. A.; Mikhaleva, N. S.; Hsu, H. S.; Euro-Asian Symposium "Trends in MAGnetism"(6 ; 2016 ; Aug. ; 15-19 ; Krasnoyarsk); "Trends in MAGnetism", Euro-Asian Symposium(6 ; 2016 ; Aug. ; 15-19 ; Krasnoyarsk); Институт физики им. Л.В. Киренского Сибирского отделения РАН
}
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15.

    International workshop on actual problems of condensed matter physics : Program. Book of abstracts / Fed. Res. Center KSC SB RAS, Kirensky Inst. of phys., Sib. Fed. Univ. ; предс. прогр. ком. S. G. Ovchinnikov. - Krasnoyarsk : [s. n.], 2017. - 30 p.
    Содержание:
Bondarev, I. A. Magnetic and transport properties of the epitaxial Fe3Si film on a Si substrate / I. A. Bondarev. - P .25
Yakovlev, I. A. The magnetic anisotropy of the Fe and Fe(1-x)Si(x) thin films depend on / I. A. Yakovlev [и др.]. - P .12
Другие авторы: Belyaev B. A., Rautskii M. V., Tarasov, I. A., Varnakov S. N, Ovchinnikov, S. G.
Popkov, S. I. Inverted opals as the Josephson networks of weak links : Invited / S. I. Popkov [и др.]. - P .24
Другие авторы: Gokhfeld D. M., Bykov A., Mistonov A., Shabanov A., Terentiev K.
Nikolaev, S. Electronic structure and Fermi surface within the cluster perturbation theory in X-operators representation : Invited / S. Nikolaev, V. I. Kuz'min, S. G. Ovchinnikov. - P .27
Fedorov, A. S. DFT investigation of electronic and optical magnetic properties of one dimensional transition metal halide structuresTmHaI3 : Invited / A. S. Fedorov [и др.]. - P .20
Другие авторы: Kuzubov A. A., Kovaleva E. A., Popova M. I., Kholtobina A. S., Mikhaleva N. S., Visotin M. A.
Ovchinnikov, S. G. Effect of interatomic exchange interaction on spin crossover and Mott-Hubbard transition under high pressure and the physical properties of the low Earth’s mantle : Invited / S. G. Ovchinnikov [и др.]. - P .26
Другие авторы: Orlov Yu. S., Nikolaev S., Nesterov A., Ovchinnikova T.
Tarasov, I. A. Extremely high magnetic-field sensitivity of charge transport in the Mn/SiO2/p-Si hybrid structure / I. A. Tarasov [и др.]. - P .21
Другие авторы: Smolyakov D. A., Rautskii M. V., Lukyanenko A. V., Yakovlev I. A., Ovchinnikov S. G., Volkov N. V.
Volkov, N. V. Marnetic-field sensitivity of charge transport in silicon-based hybrid structures : Invited / N. V. Volkov [et al.]. - P .10
Другие авторы: Tarasov A. S., Rautskii M. V., Lukyanenko A. V., Varnakov S. N., Bondarev I. A., Ovchinnikov S. G.
Lukyanenko, A. V. Fabrication of multi-terminal planar devices based on epitaxial Fe1-xSix films grown on Si(111) / A. V. Lukyanenko, A. S. Tarasov, I. A. Tarasov [et al.] ; A. V. Luyanenko [и др.]. - P .28
Другие авторы: Tarasov A. S., Tarasov I. A., Bondarev I. A., Smolyarova T. E., Yakovlev I. A., Volochaev M. N., Varnakov S. N., Ovchinnikov S. G., Volkov N. V.
Rautskii, M. V. Magnetic field-driven lateral photovoltaic effect in the Fe/SiO2/p-Si hibrid structure with the Scottky barrier / M. V. Rautskii [и др.]. - P .29
Другие авторы: Tarasov A. S., Varnakov S. N., Bondarev I. A., Volochaev M. N., Lukyanenko A. V., Volkov N. V.
Moryachkov, R. Small angle X-ray scattering and atomic structure of aptamer biomolecules / R. Moryachkov [и др.]. - P .14-15
Другие авторы: Tomilin F. N., Shchugoreva I., Spiridonova V., Peters G., Zabluda V.
Tarasov, I. A. Iron silicides and pure iron epitaxial and highly-textured nanostructures on silicon: growth and their physical properties : Invited / I. A. Tarasov [и др.]. - P .23
Другие авторы: Visotin M. A., Solovyov L. A., Rautskii M. V., Zhandun, V. S., Nemtsev I. V., Yakovlev I. A., Varnakov S. N, Ovchinnikov, S. G.
Sokolov, A. E. Magnetic nanoparticles and DNA-aptamers conjugates for diagnostics and therapy of cancer : Invited / A. E. Sokolov [и др.]. - P .13
Другие авторы: Zamay S., Zamay T., Svetlichnyi V., Velikanov D.
Sandalov, I. S. The microscopic origin of ferromagnetism in Fe silicides : Invited / I. S. Sandalov [и др.]. - P .16
Другие авторы: Zamkova N. G., Zhandun V. S., Ovchinnikov, S. G.

Материалы конференции
Держатели документа:
Институт физики им. Л.В. Киренского СО РАН

Доп.точки доступа:
Ovchinnikov, S. G. \предс. прогр. ком.\; Овчинников, Сергей Геннадьевич; Lukyanenko, A. V.; Varnakov, S. N.; Bondarev, I. A.; Ovchinnikov, S. G.; Tarasov, I. A.; Svetlichnyi, V.; Velikanov, D. A.; Spiridonova, V.; Peters, G.; Zabluda, V. N.; Popova, M. I.; Kholtobina, A. S.; Mikhaleva, N. S.; Visotin, M. A.; Yakovlev, I. A.; Volkov, N. V.; Rautskii, M. V.; Zhandun, V. S.; Nemtsev, I. V.; Varnakov, S. N; Mistonov, A.; Shabanov, A. V.; Terentiev, K. Yu.; Nesterov, A.; Ovchinnikova, T.; Smolyarova, T. E.; Volochaev, M. N.; Federal Research Center KSC SB RAS; Kirensky Institute of Physics; Siberian Federal Univercity; International Workshop on Actual Problems of Condensed Matter Physics (27 Mar. - 1 Apr. 2017 ; Krasnoyarsk / Cheremushki)
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16.

    Tuning the magnetic, transport and optical properties of FeSi2 nanocrystals / A. S. Tarasov [et al.] // Fourth Asian school-conference on physics and technology of nanostructured materials (ASCO-NANOMAT 2018) : proceedings. - Vladivostok : Dalnauka, 2018. - P. 143
   Перевод заглавия: Регулирование магнитных, транспортных и оптических свойств нанокристаллов FeSi2

Материалы конференции

Доп.точки доступа:
Tarasov, A. S.; Тарасов, Антон Сергеевич; Visotin, M. A.; Высотин, Максим Александрович; Volochaev, M. N.; Волочаев, Михаил Николаевич; Solovyov, L. A.; Соловьев, Леонид Александрович; Aleksandrovsky, A. S.; Александровский, Александр Сергеевич; Rautskii, M. V.; Рауцкий, Михаил Владимирович; Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Yakovlev, I. A.; Яковлев, Иван Александрович; Nemtsev, I. V.; Немцев, Иван Васильевич; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Asian School-Conference on Physics and Technology of Nanostructured Materials(4 ; 2018 ; Sept. ; 23-28 ; Vladivostok); Азиатская школа-конференция по физике и технологии наноструктурированных материалов(4 ; 2018 ; сент. ; 23-28 ; Владивосток); Институт автоматики и процессов управления ДВО РАН; Дальневосточный федеральный университет
}
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17.

Size-controllable growth of Au3Fe(111)/Fe(110) hybrid nanocrystals by MBE / I. A. Tarasov [et al.] // Nanostructures: physics and technology : proc. 26th Int. symp. - 2018. - P. 211-212. - Cited References: 2 . - ISBN 978-985-7202-35-5

Материалы конференции

Доп.точки доступа:
Tarasov, I. A.; Тарасов, Иван Анатольевич; Smolyarova, T. E.; Смолярова, Татьяна Евгеньевна; Kosyrev, N. N.; Косырев, Николай Николаевич; Visotin, M. A.; Высотин, Максим Александрович; Yakovlev, I. A.; Яковлев, Иван Александрович; Rauzkii, M. V.; Рауцкий, Михаил Владимирович; Volochaev, M. N.; Волочаев, Михаил Николаевич; Solovyov, L. A.; Соловьев, Леонид Александрович; Nemtsev, I. V.; Немцев, Иван Васильевич; Lukyanenko, A. V.; Лукьяненко, Анна Витальевна; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Nanostructures: Physics and Technology, International Symposium(26 ; 2018 ; June ; 18-22 ; Minsk, Belarus); Институт физики им. Б. И. Степанова НАН Беларуси; Санкт-Петербургский национальный исследовательский Академический университет Российской академии наук; Физико-технический институт им. А.Ф. Иоффе РАН; Научно-технологический центр микроэлектроники и субмикронных гетероструктур Российской академии наук
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18.

A way for targeted synthesis of higher manganese silicides: a new Mn17Si30 phase and its distinctive features / I. A. Tarasov [et al.] // Nanostructures: physics and technology : proc. 26th Int. symp. - 2018. - P. 209-210. - Cited References: 3 . - ISBN 978-985-7202-35-5

Материалы конференции

Доп.точки доступа:
Tarasov, I. A.; Тарасов, Иван Анатольевич; Visotin, M. A.; Высотин, Максим Александрович; Solovyov, L. A.; Соловьев, Леонид Александрович; Fedorov, A. S.; Федоров, Александр Семенович; Yakovlev, I. A.; Яковлев, Иван Александрович; Tarasov, A. S.; Тарасов, Антон Сергеевич; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Nanostructures: Physics and Technology, International Symposium(26 ; 2018 ; June ; 18-22 ; Minsk, Belarus); Институт физики им. Б. И. Степанова НАН Беларуси; Санкт-Петербургский национальный исследовательский Академический университет Российской академии наук; Физико-технический институт им. А.Ф. Иоффе РАН; Научно-технологический центр микроэлектроники и субмикронных гетероструктур Российской академии наук
}
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19.

Effect of chemical ordering on optical properties of Fe3Si epitaxial films / I. Tarasov [et al.] // EPJ Web Conf. - 2018. - Vol. 185: Moscow International Symposium on Magnetism (MISM 2017). - Ст. 03014, DOI 10.1051/epjconf/201818503014. - Cited References: 10. - The reported study was funded by Russian Foundation for Basic Research, oG vernment of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund to the research projects oN . 16 -42-243060, 16 -42-243035 and the President of the Russia Federation Program (SP-3382.2016.3 ), RFBR (Grant s oN . 16 -32-00291 and 17-42-190308) . eW also thank Solovyov L.A. for help in XRD analysis.
Рубрики:
Magnetic Nanostructures and Low Dimensional Magnetism
Аннотация: Optical characteristics (electron energy loss function, optical conductivity σ, permittivity ε, refractive index n, extinction coefficient k, and absorption coefficient α) of a 30 nm thick epitaxial Fe3Si iron silicide films grown at different silicon substrate temperature (26, 100, 200, 300 ˚C) were determined within E = 0.74–6.46 eV photon energy range using spectroscopic ellipsometry technique. The experimental data are compared to the optical characteristics calculated in the framework of the density functional theory using the GGA–PBE approximation. Variations of the optical characteristics spectra are discussed from the point of view of chemical ordering of DO3 type crystal structure. It is asserted that the electron energy-loss function, optical conductivity and extinction coefficient of the Fe3Si iron silicide films undergo noticeable changes in different spectral ranges over the whole spectrum between 0.74 and 6.46 eV due to variation in the chemical order. Information on the effect of chemical ordering on the optical properties obtained here allows one to carry out quick qualitative analysis of Fe3Si film crystal quality during the synthesis procedures by ellipsometry method in situ.

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Держатели документа:
Federal Research Center KSC Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
National University of Science and Technology MISiS, Moscow, 11999, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation

Доп.точки доступа:
Tarasov, I. A.; Тарасов, Иван Анатольевич; Popov, Z.; Visotin, M. A.; Высотин, Максим Александрович; Yakovlev, I. A.; Яковлев, Иван Александрович; Varnakov, S. N.; Варнаков, Сергей Николаевич; Moscow International Symposium on Magnetism(7 ; 2017 ; Jul. ; Moscow)
}
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20.

Grafting of carboxyl groups using CO2/C2H4/Ar pulsed plasma: Theoretical modeling and XPS derivatization / A. Manakhov [et al.] // Appl. Surf. Sci. - 2018. - Vol. 435. - P. 1220-1227, DOI 10.1016/j.apsusc.2017.11.174. - Cited References: 34. - Authors gratefully acknowledge the financial support of the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST «MISiS» (№ K4-2016-005), implemented by a governmental decree dated 16th of March 2013, N 211. Authors acknowledge the project CEITEC 2020 (LQ1601) with financial support from the Ministry of Education, Youth and Sports of the Czech Republic (MEYS CR) under the National Sustainability Programme II. Part of the work (XPS analyses) was carried out with the support of CEITEC Nano Research Infrastructure (MEYS CR, 2016–2019) and COST CZ project LD15150 financed by MEYS CR. . - ISSN 0169-4332
Кл.слова (ненормированные):
Plasma deposition -- Carboxyl functionalization -- XPS -- Derivatization -- Modeling
Аннотация: The grafting of carboxyl groups enhances cell adhesion and can be used for immobilization of different biomolecules onto plasma-treated materials. The process, however, was not well optimized due to lack of clear understanding of the mechanisms of carboxylic group incorporation into plasma and their grafting to polymer surface. In this work the deposition of COOH plasma polymers from CO2/C2H4/Ar pulsed discharge has been studied depending on the gas mixture and duty cycle. We have demonstrated that the CO2/C2H4/Ar plasma with adjustable thickness of COOH functionalized layer and high stability of the grafted functions in water is a better solution for the COOH surface functionalization compared to the thoroughly analyzed CO2 plasma. The concentration of different carbon environments and the density of COOH groups have been measured by using chemical derivatization combined with X-ray photoelectron spectroscopy. It has been found that the CO2/C2H4/Ar plasma mainly contains ester groups (COOC), the COOH/COOC ratio being between 0.03 and 0.08. The water stability of the COOH groups was significantly higher compared to ester environment, so immersing in water for 24 h allowed to increase the COOH/COOC ratio by a factor of 3. The mechanisms of the CO2 molecule attachment to hydrocarbon chains on the polymer surface and those located inside the plasma were modeled using ab initio calculations.

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Держатели документа:
National University of Science and Technology “MISiS”, Leninsky pr. 4, Moscow, Russian Federation
RG Plasma Technologies, CEITEC – Central European Institute of Technology, Masaryk University, Purkynova 123, Brno, Czech Republic
Department of Physical Electronics, Faculty of Science, Masaryk University, Kotlarska 2, Brno, Czech Republic
CEITEC - Central European Institute of Technology, Brno University of Technology, Purkynova 123, Brno, Czech Republic
Siberian Federal University, 79 Svobodny av., Krasnoyarsk, Russian Federation
Federal Research Center KSC SB RAS, 50/38 Akademgorodok, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Manakhov, A.; Kiryukhantsev-Korneev, P.; Michlicek, M.; Permyakova, E.; Dvorakova, E.; Polcak, J.; Popov, Z.; Visotin, M. A.; Высотин, Максим Александрович; Shtansky, D. V.
}
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