Труды сотрудников института физики

/ S. D. Kirik, V. A. Parfenov, S. M. Zharkov // Micropor. Mesopor. Mater. - 2014. - Vol. 195. - P. 21-30, DOI 10.1016/j.micromeso.2014.04.012. - Cited References: 70. - The investigation was made with financial support of the Program of Presidium RAS (Project 24.37), RF State contracts No 02.740.11.0629, RFBR Grants: 11-03-00610a and 11-03-12161-ofi, RSF 14-13-000025. . - ISSN 1387-1811. - ISSN 1873-3093
   Перевод заглавия: Контроль синтеза МСМ-41 с помощью рентгеновского мезоструктурного анализаРУБ Chemistry, Applied + Chemistry, Physical + Nanoscience & Nanotechnology + Materials Science, Multidisciplinary

Аннотация: The electron density maps calculated from X-ray diffraction patterns of the mesoporous silica material MCM-41 present averaged mesostructure images which in contrast to transmission electron microscopy (TEM) images are exceptionally repeating and represent the whole sample. It was shown that the averaged mesostructure parameters such as a unit cell parameter, a pore diameter, a wall width, a pore shape estimated from the X-ray powder diffraction data in combination with the continuous electron density function approach allow monitoring continuous set of the silica framework states at different stages of the material synthesis. The mentioned technique supplemented by N 2-adsorption measurements and transmission electron microscopy was applied for consideration of the MCM-41 hydrothermal stability. Attention has been given to the variations of the synthesis conditions affecting the hydrothermal stability, in particular the maintaining the basicity of the synthesis solution as well the substitution of the synthesis solution with water or a salt solution at hydrothermal treatment. The averaged pore shape was observed to be changed from cylindrical to hexagonal-prismatic form. The observed wall thickness was in the range from 0.75 to 1.25 nm. The competition of silica polycondensation and surface hydrolysis was shown to be responsible for the variety of framework geometry and hydrothermal stability. It has been established that the pore diameter increases generally due to the osmotic pressure of water. If the pores acquire the average prismatic hexagonal shape, the sample has low hydrothermal stability. Under the conditions favorable for the polycondensation the pores have averaged cylindrical shape and material demonstrates higher hydrothermal stability. Cooperative mechanism of mesostructure destruction under hydrothermal conditions was observed using TEM data and was discussed in connection with irregular polycondensation. © 2014 Elsevier Inc. All rights reserved.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Inst Chem & Chem Technol SB RAS, Krasnoyarsk 660036, Russia
Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Parfenov, V. A.; Zharkov, S. M.; Жарков, Сергей Михайлович

/ Y. L. Mikhlin [et al.] // Appl. Surf. Sci. - 2014. - Vol. 297. - P. 75-83, DOI 10.1016/j.apsusc.2014.01.081. - Cited References: 58. - This work was partially financially supported by the Ministry of Education and Science of RF (Grant 8580) and RFBR (12-03-31178). . - ISSN 0169-4332. - ISSN 1873-5584
   Перевод заглавия: Окисление наночастиц Ag в водной среде: Влияние размера частиц и оболочки.РУБ Chemistry, Physical + Materials Science, Coatings & Films + Physics, Applied + Physics, Condensed Matter

Аннотация: Many applications and environmental impact of silver-bearing nanomaterials critically depend upon their specific reactivity, which is still poorly understood. Here, silver nanoparticles (Ag NPs) of about 3-5 nm and 10-12 nm in diameter, uncapped and capped with l-glucose or citrate, were prepared, characterized using UV-vis absorption spectroscopy, SAXS, TEM, and their (electro) chemical oxidation was examined in comparison with each other and bulk metal applying scanning tunneling microscopy and spectroscopy, cyclic voltammetry, and XPS. A resistive switching effect was found in the tunneling spectra measured in air at the smaller uncapped Ag NPs deposited on HOPG and was interpreted in terms of Ag transfer between the particle and the probe. The anodic oxidation of these Ag NPs in 1 M NaOH yielded 3D Ag2O, while only a layer of "primary"Ag(I) oxide emerged on larger uncapped nanoparticles during the potential sweep. The formation of AgO at higher potentials proceeded readily at the "primary"oxide but was retarded at the smaller NPs. The citrate- and glucose-capping substantially impeded the formation both of Ag2O and AgO. The findings highlighted, particularly, a non-trivial effect of particle size and transient mobilization of Ag species on the reactions of silver nanoparticles. (c) 2014 Elsevier B.V. All rights reserved.

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Держатели документа:
Russian Acad Sci, Siberian Branch, Inst Chem & Chem Technol, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Siberian Branch, Boreskov Inst Catalysis, Novosibirsk 630090, Russia
Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Mikhlin, Y. L.; Vishnyakova, E. A.; Romanchenko, A. S.; Saikova, S. V.; Сайкова, С. В.; Likhatski, M. N.; Larichev, Y. V.; Tuzikov, F. V.; Zaikovskii, V. I.; Zharkov, S. M.; Жарков, Сергей Михайлович

/ I. V. Ponomarenko [et al.] // Glass Phys. Chem. - 2014. - Vol. 40, Is. 1. - P. 79-87, DOI 10.1134/S1087659614010180 . - ISSN 1087-6596
Аннотация: Mesostructured carbon has been obtained by template synthesis. SBA-15 mesostructured silicate has been used as a template. The effect of the properties of a template on the ordering of a replica has been studied. It has been shown with the use of X-ray diffraction, gas adsorption, and electron microscopy that there are evident correlations of the conditions of synthesis of a template with the ordering of a carbon replica, which can be guided by the synthesis of materials. The ordering of a replica significantly depends on the mesopore volume of the initial template and thickness of the pore wall. One should use templates with the highest possible mesopore volume and minimal wall thickness to obtain highly ordered replicas. These templates can be prepared during the treatment of synthesized materials at temperatures close to 100 C. It has been determined that, when there is SBA-15, the presence of micropores is a necessary condition for the preparation of carbon replicas that retain the structure of the template. © 2014 Pleiades Publishing, Ltd.

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Держатели документа:
Institute of Chemistry and Chemical Engineering, Russian Academy of Sciences, Siberian Branch, Akademgorodok 50/24, Krasnoyarsk 660036, Russian Federation
Siberian Federal University, pr. Svobodnyi 79, Krasnoyarsk 660049, Russian Federation

Доп.точки доступа:
Ponomarenko, I. V.; Parfenov, V. A.; Zaitseva, Y. N.; Zharkov, S. M.; Жарков, Сергей Михайлович; Kirik, S. D.

/ A. A. Kuzubov [et al.] // Phys. Solid State. - 2014. - Vol. 56, Is. 10. - P. 2035-2042, DOI 10.1134/S1063783414100187. - Cited References: 30 . - ISSN 1063-7834. - ISSN 1090-6460РУБ Physics, Condensed Matter

Аннотация: The intermetallic compound Mg2Ni as a potential material for hydrogen storage has been investigated theoretically. The sorption and diffusion of a hydrogen atom in the bulk and on the surface of this material, as well as the step-by-step process of dissociative chemisorption of a H-2 molecule on the surface, have been considered. The dependence of the sorption energy of atomic hydrogen on the structural characteristics of the intermetallic compound Mg2Ni has been analyzed.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia
Siberian State Technol Univ, Krasnoyarsk 660049, Russia

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

/ A. M. Parshin, V. Y. Zyryanov, V. F. Shabanov // Liq. Cryst. - 2015. - Vol. 42, Is. 1. - P. 57-64, DOI 10.1080/02678292.2014.960904. - Cited References:18. - This work was partially supported by the Russian Foundation for BasicResearch [project No. 12-03-00816] and by the Siberian Branch of theRussian Academy of Sciences (SB RAS) [grants nos. 30, 24.29, 24.32] andby SB RAS through a Taiwan-SB RAS joint project. . - ISSN 0267. - ISSN 1366-5855
   Перевод заглавия: Распределение поля директора с сильно фиксированным упорядочением в нематических структурах на поверхности полимераРУБ Chemistry, Multidisciplinary + Crystallography + Materials Science,

Аннотация: We investigate orientational nematic liquid crystal structures that form at the polymer surface due to adsorption, their stability against the schlieren texture and features of point and linear singularities in them. We demonstrate that surface disclination lines, which also occur due to molecular adsorption, can lead to azimuthal anchoring of a bulk layer and make the singularities with the charge m=+/- 1 stable. We consider the director field distribution in a nematic layer as a result of the combination of two aligning factors, which are the linear disclination that tend to impose uniform planar ordering and point defects that impart the radial configuration to the director. With the use of the calculation, we analyse the energies of elastic distortions of the director field for the radial-planar, radial-homeotropic and radial-radial configurations, depending on the nematic layer thickness.

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk Sci Ctr, Siberian Branch, Krasnoyarsk, Russia.
Siberian Fed Univ, Dept Energy, Krasnoyarsk, Russia.

Доп.точки доступа:
Zyryanov, V. Ya.; Зырянов, Виктор Яковлевич; Shabanov, V. F.; Шабанов, Василий Филиппович; Паршин, Александр Михайлович; Russian Foundation for Basic Research [12-03-00816]; Siberian Branch ofthe Russian Academy of Sciences (SB RAS) [30, 24.29, 24.32]; SB RASthrough a Taiwan-SB RAS joint project

/ A. A. Kuzubov [et al.] // Comput. Mater. Sci. - 2016. - Vol. 112, Part A. - P. 269-275, DOI 10.1016/j.commatsci.2015.11.002. - Cited References: 39. - The authors would like to thank Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; and L.V. Kirensky Institute of Physics of SB RAS, Krasnoyarsk, for providing the access to their supercomputers. 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. 16.1500.2014/K). . - ISSN 0927-0256РУБ Materials Science, Multidisciplinary

Аннотация: First-row transition metal atoms adsorption on bigraphene monovacancy was studied within the framework of DFT in periodic boundary conditions. Electronic and magnetic properties of composites were analyzed and their potential utilization in spintronics was discussed. Barriers of metal atoms migration from bigraphene surface to the interlayer space through the vacancy were estimated in order to consider both thermodynamic and kinetic aspects of composites experimental preparation. Formation of metal atoms inner-sorbed on bigraphene was found to demand harsh synthesis conditions; whereas outer-sorbed composites demonstrate significantly higher degree of spin polarization which makes them perspective for usage in spintronic devices. © 2015 Elsevier B.V.

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Держатели документа:
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, Russian Federation
L.V. Kirensky Institute of Physics, 50 Akademgorodok, Krasnoyarsk, Russian Federation
Kyungpook National University, 80 Daehakro, Bukgu, Daegu, South Korea

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Avramov, P. V.; Аврамов, Павел Вениаминович; Nikolaeva, K. M.; Mikhaleva, N. S.; Kovaleva, E. A.; Kuklin, A. V.; Куклин, Артем Валентинович; Fedorov, A. S.; Федоров, Александр Семенович

/ А. М. Паршин, В. Я. Зырянов, В. Ф. Шабанов // Жидк. кристаллы и их практич. использ. - 2015. - Т. 15, Вып. 1. - С. 56-65 ; Liquid Crystals and their Application. - Библиогр.: 20. - Работа выполнена частично при финансовой поддержке программ Президиума РАН и РФФИ (грант № 15-02-06924). . - ISSN 1991-3966
   Перевод заглавия: Director configurations in the structures of the nematic adsorbed on a polymer surface
Аннотация: Исследованы ориентационные структуры нематических жидких кристаллов, возникающие на поверхности полимера в результате адсорбции, и их устойчивость относительно шлирен-текстуры. Изучены особенности точечных и линейных сингулярностей в исследуемых структурах. Рассмотрены конфигурации директора в слое нематика, определяемые комбинацией двух ориентирующих факторов: воздействием линейной дисклинации, фактора, стремящегося задать однородное планарное упорядочение, а также влиянием точечного дефекта, задающего радиальную структуру директора. С использованием расчетного метода проведен сравнительный анализ энергии упругих искажений поля директора для различных видов конфигураций: радиально-планарной, радиально-гомеотропной и радиально-радиальной в зависимости от толщины слоя нематика.
The orientational structures of nematic liquid crystals that form at the polymer surface due to adsorption and their stability with respect to the schlieren texture are investigated. Features of point and linear singularities in these structures are studied. The director configurations in nematic layer as a result of the combination of two aligning factors, which are the linear disclination that tends to impose uniform planar ordering and point defect that imparts the radial structure to the director are considered. The analysis of the elastic distortions energies of the director configurations for the radial-planar, radial-homeotropic and radial-radial structures, depending on the nematic layer thickness was performed using the calculation method.

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

Доп.точки доступа:
Зырянов, Виктор Яковлевич; Zyryanov, V. Ya.; Шабанов, Василий Филиппович; Shabanov, V. F.; Parshin, A. M.

/ A. A. Kuzubov [et al.] // J. Magn. Magn. Mater. - 2016. - Vol. 410. - P. 41-46, DOI 10.1016/j.jmmm.2016.03.023. - Cited References: 32. - This work was supported by the Russian Scientific Fund (Project no. 14-13-00139) and the Foundation for Assistance to Small Innovative Enterprises (FASIE) (Project no. 0011742). The authors would like to thank Institute of Computational Modeling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; ICC of Novosibirsk State University and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for providing the access to their supercomputers. . - ISSN 0304-8853РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter

Аннотация: Organic-based spintronics is one of the most fast-developing fields in nanoelectronics. Buckminsterfullerene-based composites are widely investigated due to its unique properties and there is a number of studies concerned with its interfaces with various types of substrates. Ferromagnetic surfaces are of a particular interest for potential spintronics applications. Based on the data reported in literature, we suppose that there are more than one stable structure in C60/Fe(001) composite system. Here we investigate different possible adsorption sites of C60 molecule and reveal the possibility of their coexistence and its influence on the composite properties. © 2016 Elsevier B.V.

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Держатели документа:
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, Russian Federation
L.V. Kirensky Institute of Physics, 50 Akademgorodok, Krasnoyarsk, Russian Federation
Kyungpook National University, 80 Daehakro, Bukgu, Daegu, South Korea

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

/ Y. Mikhlin [et al.] // New J. Chem. - 2016. - Vol. 40, Is. 4. - P. 3059-3065, DOI 10.1039/c6nj00098c. - Cited References:50. - This research was supported by the Russian Science Foundation grant 14-17-00280. We thank Dr Roberto Felix Duarte (HZB) and bilateral program "German-Russian laboratory at BESSY II" for assistance with the X-ray absorption experiments. . - ISSN 1144-0546. - ISSN 1369-9261
   Перевод заглавия: Получение и исследование коллоидных наночастиц ксантогената медиРУБ Chemistry, Multidisciplinary

Аннотация: Despite the important role of metal xanthates in a number of industrial processes and emerging applications, no attempts have been made to prepare the metal xanthate nanoparticles and to study colloidal solutions of insoluble heavy metal xanthates. Here, we examined the formation of colloidal copper xanthate particles during the reactions of aqueous solutions of cupric sulfate and various potassium xanthates, which occur in flotation and water treatment slurries and can be used to manufacture nanoparticles for materials science (e.g., as precursors for copper sulfide nanoparticles and biomedicine). The products were characterized using UV-vis absorption, dynamic light scattering, zeta potential measurements, transmission electron microscopy (TEM), electron diffraction, Fourier transform infrared spectroscopy, thermogravimetry, X-ray photoelectron spectroscopy, and X-ray absorption spectroscopy (XANES). Colloidal copper xanthates with compositions of ROCSSCu (R = ethyl, isopropyl, butyl, isobutyl, and amyl groups), disordered structures and average diameters of 20–80 nm easily formed and aggregated and were stable for at least several hours, especially if excessive xanthate was used. The hydrodynamic diameters of the nanoparticles were smaller at lower temperatures. Dixanthogens, which were produced in the reactions along with ROCSSCu, seemed to promote nanoparticle aggregation and precipitated with the copper xanthate, affecting their thermal decomposition. The TEM micrographs and S K- and Cu K-edge XANES spectra revealed core/shell particle morphologies, likely with Cu(I) bonded to four S atoms in the core and reduced copper coordination in the shell.

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Держатели документа:
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Branch, Akad 50-24, Krasnoyarsk 6600036, Russia.
Siberian Fed Univ, Svobodny Pr 79, Krasnoyarsk 660041, Russia.
Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Akad 50-38, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Mikhlin, Y. L.; Михлин, Юрий Леонидович; Vorobyev, S.; Saikova, S. V.; Сайкова, С. В.; Tomashevich, Y.; Fetisova, O.; Kozlova, S.; Zharkov, S. M.; Жарков, Сергей Михайлович; Russian Science Foundation [14-17-00280]

/ A. S. Fedorov, P. B. Sorokin, A. A. Kuzubov // Phys. Status Solidi B. - 2008. - Vol. 245, Is. 8. - P. 1546-1551, DOI 10.1002/pssb.200844155. - Cited References: 31 . - ISSN 0370-1972РУБ Physics, Condensed Matter

Аннотация: The process of hydrogen chemical adsorption on platinum cluster/single wall carbon nanotube (CNT) join surfaces is modelled at various temperatures and pressures. For that, the adsorption energy of hydrogen atoms on surfaces of both platinum (111) plate and CNT (5,5) or (8,8) types is calculated by density functional theory with the PBE approximation. At various temperatures the hydrogen atom hopping rate on both platinum and CNT surfaces is calculated by the transition state theory. Furthermore the hydrogen hopping rate from the platinum surface to the attached nanotube is obtained by calculation of the total energy profile. It is proved that hydrogen atoms can migrate easily at the platinum surface at all temperatures, but at the CNT surface they can migrate beginning at 400-500 K. By calculation of chemical potentials of hydrogen in gas or on CNT or platinum cluster surfaces the equilibrium density of adsorbed hydrogen was calculated at different temperatures and pressures. It is established that for all temperatures in the range 300-900 K and for all pressures less than 500 bar, the hydrogen is dissociated and chemically adsorbed on the platinum surface very effectively, but surface site occupation by hydrogen on attached CNT surface is rather small. But if CNT vacancies are present in the tube structure and the temperature is lower then 450 K, hydrogen atoms can be adsorbed effectively enough on these vacancies. (C) 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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Держатели документа:
[Fedorov, Alexander S.
Sorokin, Pavel B.
Kuzubov, Alexander A.] LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Fedorov, Alexander S.] Moscow Railroad Transport Engn Inst, Krasnoyarsk 660028, Russia
[Sorokin, Pavel B.
Kuzubov, Alexander A.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
ИФ СО РАН
Kirensky Institute of Physics, Akademgorodok, 660036 Krasnoyarsk, Russian Federation
Railroad Transport Institute, 660028 Krasnoyarsk, Russian Federation
Siberian Federal University, 79 Svobodniy av, 660041 Krasnoyarsk, Russian Federation

Доп.точки доступа:
Sorokin, P. B.; Kuzubov, A. A.; Кузубов, Александр Александрович; Федоров, Александр Семенович

/ A. S. Fedorov, M. V. Serzhantova, A. A. Kuzubov // J. Exp. Theor. Phys. - 2008. - Vol. 107, Is. 1. - P. 126-132, DOI 10.1134/S1063776108070121. - Cited References: 15. - This study was supported financially by the Russian Foundation for Basic Research ( project no. 06-02-16132). The authors are also grateful to the Institute of Computer Modeling of the Siberian Branch of the Russian Academy of Science for providing a cluster computer on which all quantum-chemistry calculations were performed. . - ISSN 1063-7761РУБ Physics, Multidisciplinary

Аннотация: The stability of magnesium hydride (MgH (x) ) nanoparticles (x = 0.5,...,2) is investigated using ab initio calculations. It is shown that for a nanoparticle diameter of D similar to 5 nm, the internal pressure becomes lower than 3 kbar; for this reason, the structure of hydride nanoparticles coincides with the structure of this hydride in crystalline form. It is found that the phase of partly saturated MgH (x) hydrides (x < 2) must decompose into the phase of pure hcp magnesium and the alpha phase of MgH(2). The frequencies of jumps of hydrogen atoms within the hcp phase of magnesium and in the alpha phase of MgH(2) are calculated; it is shown that slow diffusion of hydrogen in magnesium is due to the large height of potential barriers for motion of hydrogen within MgH(2). To attain high diffusion rates, the structures of Mg(53)Sc and Mg(53)Ti crystals and their hydrides are calculated. It is found that the frequency of jumps of H atoms in Mg(53)ScH(108) near the Sc atoms does not noticeably change as compared to the frequency of jumps in the alpha phase of MgH(2), while the frequency of jumps in Mg(53)TiH(108) near Ti atoms is higher by approximately a factor of 2.5 x 10(6). This means that diffusion in manganese hydride with small admixtures of titanium atoms must be considerably eased. Chemical dissociation of hydrogen molecules on the (0001) surface of hcp magnesium, on the given surface with adjoined individual Ti atoms, and on the surface of a one-layer titanium cluster on the given surface of magnesium is investigated. It is found that dissociation of hydrogen at solitary titanium atoms, as well as on the surface of a Ti cluster, is facilitated to a considerable extent as compared to pure magnesium. This should also sharply increase the hydrogen adsorption rate in magnesium nanoparticles.

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Держатели документа:
[Fedorov, A. S.
Kuzubov, A. A.] Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Serzhantova, M. V.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660028, Russia
ИФ СО РАН
Kirenskii Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Akademgorodok, Krasnoyarsk, 660028, Russian Federation

Доп.точки доступа:
Serzhantova, M. V.; Kuzubov, A. A.; Кузубов, Александр Александрович; Федоров, Александр Семенович

/ A. S. Fedorov, A. A. Kuzubov // Phys. Status Solidi B. - 2007. - Vol. 244: 21st International Winterschool on Electronic Properties of Novel Materials (MAR 10-17, 2007, Kirchberg, AUSTRIA), Is. 11. - P/. 4327-4330, DOI 10.1002/pssb.200776181. - Cited References: 4 . - ISSN 0370-1972РУБ Physics, Condensed Matter

Аннотация: A new principle of hydrogen (or other gases) adsorption inside single-wall nanotubes is proposed. This principle is based on the mixing of hydrogen with a small quantity of special additive molecules. The diameter of these molecules is chosen to be 2.5-4 angstrom smaller than the nanotube diameter, so these molecules can move along the tube axis. Due to interaction of the molecules and the nanotube walls this molecular movement has potential barriers which should be similar to 0.5-1 eV for the best effect. At those values the mobility of these molecules would be very low at ambient conditions. At high pressures and temperatures (600-900 K) the additive molecules have high mobility, so they can penetrate through open ends into nanotubes quite easily together with molecular hydrogen. These molecules divide the whole volume of the nanotube in separate parts in which the hydrogen molecular gas is locked under high pressure. The main part of the hydrogen is physically adsorbed on the inner walls of the nanotube. After decreasing the temperature the mobility of additive molecules is strongly decreased and hydrogen becomes accumulated inside all parts of the nanotube. As an example, hydrogen adsorption inside boron nitride nanotubes (8,8) is investigated. (c) 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Федоров, Александр Семенович

/ V. A. Nasluzov [et al.] // J. Chem. Phys. - 2001. - Vol. 115, Is. 17. - P. 8157-8171, DOI 10.1063/1.1407001. - Cited References: 88 . - ISSN 0021-9606РУБ Physics, Atomic, Molecular & Chemical

Аннотация: Adsorption complexes of palladium atoms on F-s, F-s(+), F-s(2+), and O2- centers of MgO(001) surface have been investigated with a gradient-corrected (Becke-Perdew) density functional method applied to embedded cluster models. This study presents the first application of a self-consistent hybrid quantum mechanical/molecular mechanical embedding approach where the defect-induced distortions are treated variationally and the environment is allowed to react on perturbations of a reference configuration describing the regular surface. The cluster models are embedded in an elastic polarizable environment which is described at the atomistic level using a shell model treatment of ionic polarizabilities. The frontier region that separates the quantum mechanical cluster and the classical environment is represented by pseudopotential centers without basis functions. Accounting in this way for the relaxation of the electronic structure of the adsorption complex results in energy corrections of 1.9 and 5.3 eV for electron affinities of the charged defects F-s(+) and F-s(2+), respectively, as compared to models with a bulk-terminated geometry. The relaxation increases the stability of the adsorption complex Pd/F-s by 0.4 eV and decreases the stability of the complex Pd/F-s(2+) by 1.0 eV, but it only weakly affects the binding energy of Pd/F-s(+). The calculations provide no indication that the metal species is oxidized, not even for the most electron deficient complex Pd/F-s(2+). The binding energy of the complex Pd/O2- is calculated at -1.4 eV, that of the complex Pd/F-s(2+) at -1.3 eV. The complexes Pd/F-s and Pd/F-s(+) exhibit notably higher binding energies, -2.5 and -4.0 eV, respectively; in these complexes, a covalent polar adsorption bond is formed, accompanied by donation of electronic density to the Pd 5s orbital. (C) 2001 American Institute of Physics.

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Держатели документа:
Russian Acad Sci, Inst Chem & Chem Technol, Krasnoyarsk 660049, Russia
Tech Univ Munich, Inst Phys & Theoret Chem, D-85747 Garching, Germany
Kemerovo State Univ, Dept Phys, Kemerovo 650043, Russia
ИХХТ СО РАН
Institute of Chemistry and Chemical Technology, Russian Academy of Sciences, 660049 Krasnoyarsk, Russian Federation
Institut fur Physikalische und Theoretische Chemie, Technische Universitat Munchen, 85747 Garching, Germany

Доп.точки доступа:
Nasluzov, V. A.; Rivanenkov, V. V.; Gordienko, A. B.; Neyman, K. M.; Birkenheuer, U.; Rosch, N.

/ A. S. Fedorov, P. B. Sorokin // Phys. Solid State. - 2006. - Vol. 48, Is. 2. - P. 402-407, DOI 10.1134/S1063783406020351. - Cited References: 22 . - ISSN 1063-7834РУБ Physics, Condensed Matter

Аннотация: A method is proposed for calculating the adsorption of hydrogen in single-walled carbon nanotubes. This method involves solving the Schrodinger equation for a particle (hydrogen molecule) moving in a potential generated by the surrounding hydrogen molecules and atoms forming the wall of the carbon nanotube. The interaction potential for hydrogen molecules is taken in the form of the Silvera-Goldman empirical potential, which adequately describes the experimental data on the interaction between H(2) molecules (including the van der Waals interaction). The interaction of hydrogen molecules with carbon atoms is included in the calculation through the Lennard-Jones potential. The free energy at a nonzero temperature is calculated with allowance made for the phonon contribution, which, in turn, makes it possible to take into account the correlations in the mutual arrangement of the neighboring molecules. The dependences of the total energy, the free energy, and the Gibbs thermodynamic potential on the applied pressure P and temperature T are calculated for adsorbed hydrogen molecules. These dependences are obtained for the first time with due regard for the quantum effects. The pressure and temperature dependences of the hydrogen density m(P, T) are also constructed for the first time.

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Sorokin, P. B.; Федоров, Александр Семенович

/ A. N. FILONOV // Fiz. Tverd. Tela. - 1983. - Vol. 25, Is. 8. - P. 2524-2526. - Cited References: 9 . - ISSN 0367-3294РУБ Physics, Condensed Matter


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/ Y. L. Mikhlin [et al.] // Appl. Surf. Sci. - 2018. - Vol. 427. - P. 687-694, DOI 10.1016/j.apsusc.2017.09.026. - Cited References: 50. - We thank the Russian-German bilateral program “Russian-German laboratory at BESSY II” and the staff of the RGLab and HZB for their kind assistance with XANES experiments. . - ISSN 0169-4332
   Перевод заглавия: Исследования методом фотоэлектронной рентгеновской спектроскопии адсорбатов на поверхности наночастиц Ag
Аннотация: Citrate is an important stabilizing, reducing, and complexing reagent in the wet chemical synthesis of nanoparticles of silver and other metals, however, the exact nature of adsorbates, and its mechanism of action are still uncertain. Here, we applied X-ray photoelectron spectroscopy, soft X-ray absorption near-edge spectroscopy, and other techniques in order to determine the surface composition and to specify the citrate-related species at Ag nanoparticles immobilized from the dense hydrosol prepared using room-temperature reduction of aqueous Ag+ ions with ferrous ions and citrate as stabilizer (Carey Lea method). It was found that, contrary to the common view, the species adsorbed on the Ag nanoparticles are, in large part, products of citrate decomposition comprising an alcohol group and one or two carboxylate bound to the surface Ag, and minor unbound carboxylate group; these may also be mixtures of citrate with lower molecular weight anions. No ketone groups were specified, and very minor surface Ag(I) and Fe (mainly, ferric oxyhydroxides) species were detected. Moreover, the adsorbates were different at AgNPs having various size and shape. The relation between the capping and the particle growth, colloidal stability of the high-concentration sol and properties of AgNPs is briefly considered. © 2017 Elsevier B.V.

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Держатели документа:
Institute of Chemistry and Chemical Technology of the Siberian Branch of the Russian Academy of Sciences, Akademgorodok 50/24, Krasnoyarsk, Russian Federation
Siberian Federal University, Svobodny av. 79, Krasnoyarsk, Russian Federation
Department of Chemistry and The Smalley-Curl Institute, Rice University, 6100 Main Street, Houston, United States
Kirensky Institute of Physics of the Siberian Branch of the Russian Academy of Sciences, Akademgorodok 50/38, Krasnoyarsk, Russian Federation
Boreskov Institute of Catalysis of the Siberian Branch of the Russian Academy of Sciences, Lavrent’, ev av. 5, Novosibirsk, Russian Federation

Доп.точки доступа:
Mikhlin, Y. L.; Vorobyev, S. A.; Saikova, S. V.; Vishnyakova, E. A.; Romanchenko, A. S.; Zharkov, S. M.; Жарков, Сергей Михайлович; Larichev, Y. V.

/ A. P. Gavrilyuk [et al.] // Colloid Polym. Sci. - 2018. - Vol. 296, Is. 10. - P. 1689-1697, DOI 10.1007/s00396-018-4383-y. - Cited References: 49. - The reported research was funded by the Russian Foundation for Basic Research, the government of the Krasnoyarsk territory and Krasnoyarsk Regional Fund of Science, grant 18-42-243023, the RF Ministry of Science and Education, the State contract with Siberian Federal University for scientific research in 2017-2019, and SB RAS Program No II.2P (0358-2015-0010). . - ISSN 0303-402X. - ISSN 1435-1536РУБ Chemistry, Physical + Polymer Science

Аннотация: The model of pairwise elastic repulsion of contacting colloidal nanoparticles with a rigid core and deformable shell is discussed. A simple analytical equation is applied for the energy of elastic repulsion of nanoparticles with arbitrary sizes and the elasticity moduli of self-healing polymer adsorption layers. The model is based on the representation of the absorption layer as a continuous medium that is elastically deformed upon the contact of nanoparticles. The major characteristic of this medium is the elasticity modulus. The magnitude of the elasticity modulus is determined from the condition of balance of the van der Waals attractive forces of nanoparticles and the elastic repulsion of their adsorption layers in the contact area, taking into account the temperature variations. We employed the kinetic approach to describe the dependence of the elasticity modulus on both the temperature and the rate of its change.

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Держатели документа:
RAS, SB, Inst Computat Modeling, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Inst Math & Comp Sci, Krasnoyarsk 660041, Russia.
Siberian Fed Univ, Lab Nanotechnol Spect & Quantum Chem, Krasnoyarsk 660041, Russia.
RAS, SB, Fed Res Ctr KSC, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Siberian State Univ Sci & Technol, Krasnoyarsk 660014, Russia.

Доп.точки доступа:
Gavrilyuk, A. P.; Gerasimov, V. S.; Герасимов, Валерий Сергеевич; Ershov, A. E.; Ершов, Александр Евгеньевич; Karpov, S. V.; Карпов, Сергей Васильевич; Russian Foundation for Basic Research; government of the Krasnoyarsk territory and Krasnoyarsk Regional Fund of Science [18-42-243023]; RF Ministry of Science and Education,; State contract with Siberian Federal University for scientific research in 2017-2019; SB RAS Program [II.2P (0358-2015-0010)]

/ А. М. Паршин [и др.] // Жидк. кристаллы и их практич. использ. - 2018. - Т. 18, № 3. - С. 59-66 ; Liq. Cryst. Appl., DOI 10.18083/LCAppl.2018.3.59. - Библиогр.: 25. - В. С. Сутормин благодарен РФФИ за поддержку исследований по гранту № 16-32-60036 мол_а_дк. . - ISSN 1991-3966. - ISSN 2499-9644
   Перевод заглавия: Influence of ionic surfactant on the anchoring energy of liquid crystal with a surface investigated using magnetic threshold fields of Freedericksz transitionРУБ Crystallography

Аннотация: Исследовано сцепление нематического жидкого кристалла 5ЦБ и 5ЦБ, допированного ионным сурфактантом ЦТАБ, в ячейках с плоскопараллельными ограничивающими поверхностями. Получены зависимости интенсивности проходящего лазерного излучения от величины магнитного поля для ячеек с различными толщинами слоя нематика при различных температурах. Из пороговых полей перехода Фредерикса определены значения полярной энергии сцепления жидкого кристалла с поверхностью. Изучено влияние ионного сурфактанта на энергию сцепления, установлено, что добавление в объем жидкого кристалла ионного сурфактанта ведет к ее ослаблению. Проведен анализ точности определения энергии сцепления на основе выражения, следующего из соотношения Рапини – Популара. Показано, что лучшее экспериментальное разрешение энергии сцепления достигается при использовании тонких слоев нематика, более сильных магнитных полей, а также слабого сцепления молекул жидкого кристалла с поверхностью.
The coupling of nematic liquid crystal 5CB and 5CB doped with ionic surfactant CTAB in the cells with plane parallel interfaces was studied. For the cells with the varied nematic layer thickness at different temperatures, the dependencies of the passed laser radiation intensity on the magnetic field were obtained. From the threshold fields of Freedericksz transition, the polar anchoring energy of the liquid crystal to the surface was determined. The effect of the ionic surfactant on the anchoring energy was studied and it was found that the addition of the ionic surfactant to liquid crystal weakens the anchoring energy. The analysis of the accuracy of the anchoring energy determination based on the expression following from the Rapini - Popular relation was carried out. It was shown that the best experimental resolution of the anchoring energy is achieved when the thin nematic layers, stronger magnetic fields and weak anchoring of the liquid crystal molecules with the surface are used.

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Держатели документа:
Институт физики им. Л. В. Киренского, Федеральный исследовательский центр «Красноярский научный центр Сибирского отделения Российской академии наук», Академгородок, 50, 660036 Красноярск, Россия
Сибирский Федеральный университет, пр. Свободный, 79, 660041 Красноярск, Россия

Доп.точки доступа:
Паршин, Александр Михайлович; Parshin, A. M.; Сутормин, Виталий Сергеевич; Sutormin, V. S.; Зырянов, Виктор Яковлевич; Zyryanov, V. Ya.; Шабанов, Василий Филиппович; Shabanov, V. F.

/ E. V. Morozov [et al.] // Dokl. Chem. - 2019. - Vol. 484, Is. 2. - P. 44-47, DOI 10.1134/S0012500819020058. - Cited References: 9. - The studies were performed using equipment of KRTsKP FITs "KNTs SO RAN" in the framework of the program of basic research of the Russian Academy of Sciences (project no. V.44.1.7.) regarding the development of the MRI methodology for studying composite and porous materials, and also supported by the Russian Foundation for Basic Research (project no. 16-29-05334ofi_m "Scientific foundations for creating thin-film coatings with controlled wettability") regarding the development of water-repellent porous materials. . - ISSN 0012-5008
Аннотация: A nontrivial character of water absorption in highly porous ceramic materials has been demonstrated for the first time by magnetic resonance imaging: a phenomenon of hygroscopic memory has been detected consisting in the concentration of adsorbed water in certain areas inside the sample, repeated during subsequent wetting with water. It has been shown that hydrophobization of the material by applying fluoro paraffin coatings to oxide fibers using the method of dissolution of fluoropolymers in supercritical CO2 has a significant impact on the transport of water into products and can be considered an efficient means of protecting porous materials from moisture. The results demonstrate the capabilities of the MRI method in studying the water absorption and identifying water migration pathways in highly porous materials.

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Держатели документа:
Institute of Chemistry and Chemical Technology, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
Kirenskii Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
All-Russian Research Institute of Aviation Materials, Moscow, 105005, Russian Federation
Gubkin State University of Oil and Gas, Moscow, 119991, Russian Federation

Доп.точки доступа:
Morozov, E. V.; Морозов, Евгений Владимирович; Buznik, V. M.; Bespalov, A. S.; Grashchenkov, D. V.

/ S. Ehrling [et al.] // J. Mater. Chem. A. - 2019. - Vol. 7, Is. 37. - P. 21459-21475, DOI 10.1039/c9ta06781g. - Cited References: 106. - The authors thank DFG (FOR 2433) for financial support. We thank HZB for the allocation of synchrotron radiation beam-time and financial support. PP, TW and TH used high performance facilities of ZIH Dresden. TW thanks the European Social Funds for Germany for a PhD fellowship. . - ISSN 2050-7488
Аннотация: Switchable pillared layer metal–organic frameworks M2(2,6-ndc)2(dabco) (DUT-8(M), M = Ni, Co, 2,6-ndc = 2,6-naphthalenedicarboxylate, dabco = 1,4-diazabicyclo-[2.2.2]octane, DUT – Dresden University of Technology) were synthesised in two different crystallite size regimes to produce particles up to 300 μm and smaller particles around 0.1 μm, respectively. The textural properties and adsorption-induced switchability of the materials, obtained from both syntheses, were studied by physisorption of N2 at 77 K, CO2 at 195 K and n-butane at 273 K, revealing pronounced differences in adsorption behavior for Ni and Co analogues. While the smaller nano-sized particles (50–200 nm) are rigid and show no gating transitions confirming the importance of crystallite size, the large particles show pronounced switchability with characteristic differences for the two metals resulting in distinct recognition effects for various gases and vapours. Adsorption of various vapours demonstrates consistently a higher energetic barrier for the “gate opening” of DUT-8(Co) in contrast to DUT-8(Ni), as the “gate opening” pressure for Co based material is shifted to a higher value for adsorption of dichloromethane at 298 K. Evaluation of crystallographic data, obtained from single crystal and powder X-ray diffraction analysis, showed distinct geometric differences in the paddle wheel units of the respective MOFs. These differences are further disclosed by solid-state UV-vis, FT-IR and Raman spectroscopy. Magnetic properties of DUT-8(Co) and DUT-8(Ni) were investigated, indicating a high-spin state for both materials at room temperature. Density functional theory (DFT) simulations confirmed distinct energetic differences for Ni and Co analogues with a higher energetic penalty for the structural “gate opening” transformation for DUT-8(Co) compared to DUT-8(Ni) explaining the different flexibility behaviour of these isomorphous MOFs.

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Держатели документа:
Department of Inorganic Chemistry, Technische Universitat Dresden, Bergstrasse 66, Dresden, 01069, Germany
University of Sofia, Faculty of Chemistry and Pharmacy, Sofia, 1126, Bulgaria
Leibniz Institute for Solid State and Materials Research, IFW Dresden, Helmholtz-strasse 20, Dresden, 01069, Germany
Wilhelm-Ostwald-Institute of Physical and Theoretical Chemistry, Faculty for Chemistry and Mineralogy, Leipzig University, Leipzig, 04103, Germany
Helmholtz-Zentrum Dresden-Rossendorf, Institute of Resource Ecology, Research Site Leipzig, Permoserstr. 15, Leipzig, 04318, Germany
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Svobodny Prospect 79, Krasnoyarsk, 660041, Russian Federation
Institute of Automation and Electrometry of the SB RAS, Novosibirsk, 630090, Russian Federation
Research Group Macromolecular Crystallography, Helmholtz-Zentrum Berlin fur Materialien und Energie, Albert-Einstein-Stra?e 15, Berlin, 12489, Germany
Department of Theoretical Chemistry, Technische Universitat Dresden, Berg-strasse 66, Dresden, 01069, Germany

Доп.точки доступа:
Ehrling, S.; Senkovska, I.; Bon, V.; Evans, J. D.; Petkov, P.; Krupskaya, Y.; Kataev, V.; Wulf, T.; Krylov, A. S.; Крылов, Александр Сергеевич; Vtyurin, A. N.; Втюрин, Александр Николаевич; Krylova, S. N.; Крылова, Светлана Николаевна; Adichtchev, S.; Slyusareva, E.; Weiss, M. S.; Buchner, B.; Heine, T.; Kaskel, S.