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Possibility of a 2D SiC monolayer formation on Mg(0001) and MgO(111) substrates / A. A. Kuzubov [et al.] // Russ. J. Phys. Chem. A. - 2013. - Vol. 87, Is. 8. - P. 1332-1335, DOI 10.1134/S0036024413080141. - Cited References: 25 . - ISSN 0036-0244

РУБ Chemistry, Physical
Рубрики:
AB-INITIO
   THIN-FILMS
   NANOTUBES
   ENERGY
Кл.слова (ненормированные):
silicon carbide monolayer -- density functional theory
Аннотация: The geometrical characteristics of a 2D SiC monolayer on Mg(0001) and MgO(111) plates regarded as potential materials for growing two-dimensional silicon carbide were studied. The most favorable positions of the atoms of 2D SiC on the substrates were determined. In the 2D SiC/Mg(0001) system, unlike in 2D SiC/MgO(111), the deviation of the carbon atom from the silicon carbide monolayer was insignificant (0.08 ). Consequently, magnesium can be used as a substrate for growing two-dimensional silicon carbide. The use of MgO(111) is not recommended because of a significant distortion of the 2D SiC surface.

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Публикация на русском языке Возможность образования монослоя 2D SIC на подложках Mg(0001) и MgO(111). - [S. l. : s. n.]

Держатели документа:
Siberian Fed Univ, Krasnoyarsk, Russia
Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk, Russia
Siberian State Univ Technol, Krasnoyarsk, Russia

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Eliseeva, N. S.; Krasnov, P. O.; Краснов, Павел Олегович; Tomilin, F. N.; Томилин, Феликс Николаевич; Fedorov, A. S.; Федоров, Александр Семенович; Tolstaya, A. V.
}
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Krasnov, P. O.
Interaction of Scandium and Titanium Atoms with a Carbon Surface Containing Five- and Seven-Membered Rings / P. O. Krasnov, N. S. Eliseeva, A. A. Kuzubov // J. Exp. Theor. Phys. - 2012. - Vol. 114, Is. 1. - P. 80-84, DOI 10.1134/S1063776111160059. - Cited References: 25. - We are grateful to the Joint Supercomputer Center, Russian Academy of Sciences, for the possibility of using the computer cluster for our quantum-chemical calculations. This work was supported by the Ministry of Education and Science of the Russian Federation (federal program "Human Capital for Science and Education in Innovative Russia" for 2009-2013). . - ISSN 1063-7761. - ISSN 1090-6509

РУБ Physics, Multidisciplinary
Рубрики:
MOLECULAR-HYDROGEN COMPLEXES
   STORAGE
   NANOTUBES
   TRANSITION
   ENERGY
   TEMPERATURE
   EXCHANGE
   DYNAMICS
   METALS
   C60
Аннотация: The use of carbon nanotubes coated by atoms of transition metals to store molecular hydrogen is associated with the problem of the aggregation of these atoms, which leads to the formation of metal clusters. The quantum-chemical simulation of cluster models of the carbon surface of a graphene type with scandium and titanium atoms has been performed. It has been shown that the presence of five- and seven-membered rings, in addition to six-membered rings, in these structures makes it possible to strongly suppress the processes of the migration of metal atoms over the surface, preventing their clustering.

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Публикация на русском языке Краснов, Павел Олегович. Взаимодействие атомов скандия и титана с углеродной поверхностью, содержащей пятичленные и семичленные кольца [Текст] / П. О. Краснов, Н. С. Елисеева, А. А. Кузубов // Журн. эксперим. и теор. физ. : Наука, 2012. - Т. 141 Вып. 1. - С. 90-95

Держатели документа:
[Krasnov, P. O.
Kuzubov, A. A.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia
[Krasnov, P. O.
Kuzubov, A. A.] Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia
[Eliseeva, N. S.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Eliseeva, N. S.; Kuzubov, A. A.; Кузубов, Александр Александрович; Краснов, Павел Олегович; Ministry of Education and Science of the Russian Federation
}
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    Spin-glass behavior in single crystals of hetero-metallic magnetic warwickites MgFeBO4, Mg0.5Co0.5FeBO4, and CoFeBO4 / A. Arauzo [et al.] // J. Magn. Magn. Mater. - 2015. - Vol. 392. - P. 114-125, DOI 10.1016/j.jmmm.2015.05.006. - Cited References:36. - This work has been financed by the MINECO Project MAT11/23791, MAT2014-53921-R and DGA IMANA project E-34, Russian Foundation for Basic Research (project Nr. 13-02-00958, 13-02-00358 and 14-02-31051-mol-a), Council for Grants of the President of the Russian Federation (project Nr. NSh-2886.2014.2 and SP-938.2015.5). The work of one of coauthors (M.S.P.) was supported by the program of Foundation for Promotion of Small Enterprises in Science and Technology ("UMNIK" program). . - ISSN 0304-8853. - ISSN 1873-4766
   Перевод заглавия: Спин-стекольное поведение в монокристаллах гетерометаллических магнитных варвикитов MgFeBO4, Mg0.5Co0.5FeBO4 и CoFeBO4

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
SYSTEMS
   CHAIN
   Fe
   SUSCEPTIBILITY
   Fe2OBO3
   ENERGY
Кл.слова (ненормированные):
Warwickites -- Spin glass -- Entanglement -- Exchange interaction
Аннотация: Magnetic properties of heterometallic warwickites MgFeBO4, Mg0.5Co0.5FeBO4, and CoFeBO4 are presented, highlighting the effect of Co substitution on the magnetic properties of these compounds. The analysis of magnetization and heat capacity data has shown that these compounds exhibit a spin-glass transition below TSG=10, 20 and 22 K, respectively. Using zero field ac susceptibility as entanglement witness we find that the low dimensional magnetic behavior above TSG show quantum entanglement behavior χ(Τ)∝T−α(Τ) up to TE≈130 K. The α parameters have been deduced as a function of temperature and Co content, indicating the existence of random singlet phase in this temperature region. Above TE the paramagnetism is interpreted in terms of non-entangled spins giving rise to Curie–Weiss paramagnetism. The different intra- and inter-ribbon exchange interaction pathways have been calculated within a simple indirect coupling model. It is determined that the triangular motifs in the warwickite structure, together with the competing interactions, induce frustration. The spin-glass character is explained in terms of the substitutional disorder of the Mg, Fe and Co atoms at the two available crystallographic sites, and the frustration induced by the competing interactions. The Co substitution induces uniaxial anisotropy, increases the absolute magnetization and increases the spin-glass freezing temperature. The entanglement behavior is supported in the intermediate phase irrespective of the introduction of anisotropy by the Co substitution.
Представлены магнитные свойства гетерометаллических варвикитов MgFeBO4, Mg0.5Co0.5FeBO4 и CoFeBO4, с выделением эффекта замещения Co на магнитные свойства этих соединений. Анализ данных намагниченности и теплоемкости показал, что эти соединения обладают спин-стекольным переходом ниже TSG=10, 20 и 22 К соответственно. Используя нулевого поля для переменной восприимчивости, мы находим, что низкоразмерных магнитное поведение выше TSG показать квантовая запутанность поведение χ (Τ) αT? α (Τ) до TEE130 К. Параметры α были выведены в зависимости от температуры и содержание Со, что указывает на существование случайного синглетного фазы в этой области температур. Над TE в Парамагнетизм интерпретируется в терминах перепутывания спинов, приводящих к парамагнетизму Кюри-Вейсса. Различные внутри- и обменного взаимодействия между направлениями были рассчитаны в модели простой косвенной связи. Установлено, что треугольные мотивы в структуре варвикита, вместе с конкурирующими взаимодействиями, вызывают фрустрацию. Характер спинового стекла объясняется в условиях беспорядка замещения атомов Mg, Fe и Co в двух доступных кристаллографических позициях, и фрустрацию, индуцированную конкурирующими взаимодействиями. Замена Со вызывает одноосную анизотропию, увеличивает абсолютную намагниченность и повышает температуру замерзания спинового стекла. Запутанность Поведения поддерживается в промежуточной фазе, независимо от анизотропии из-за введения замещения Со.

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Держатели документа:
Univ Zaragoza, Serv Med Fis, Zaragoza 50009, Spain
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660074, Russia
RAS, Shubnikov Inst Crystallog, Moscow 119333, Russia
Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia
Univ Zaragoza, CSIC, Inst Ciencia Mat Aragon, Zaragoza 50009, Spain
Dept Fis Mat Condensada, Zaragoza 50009, Spain

Доп.точки доступа:
Arauzo, A.; Kazak, N. V.; Казак, Наталья Валерьевна; Ivanova, N. B.; Иванова, Наталья Борисовна; Platunov, M. S.; Платунов, Михаил Сергеевич; Knyazev, Yu. V.; Князев, Юрий Владимирович; Bayukov, O. A.; Баюков, Олег Артемьевич; Bezmaternykh, L. N.; Безматерных, Леонард Николаевич; Lyubutin, I. S.; Frolov, K. V.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Bartolome, J.; MINECO Project [MAT11/23791, MAT2014-53921-R]; DGA IMANA project [E-34]; Russian Foundation for Basic Research [13-02-00958, 13-02-00358, 14-02-31051-mol-a]; Council for Grants of the President of the Russian Federation [NSh-2886.2014.2, SP-938.2015.5]; program of Foundation for Promotion of Small Enterprises in Science and Technology ("UMNIK" program)
}
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    Influence of cation substitution on the crystal structure and luminescent properties in apatite structural Ba4.97- xSrx(PO4)3Cl:0.03Eu2+ phosphors / L. Zhu [et al.] // Chem. Phys. Lett. - 2016. - Vol. 658. - P. 248-253, DOI 10.1016/j.cplett.2016.06.061. - Cited References: 23. - This present work was supported by the National Natural Science Foundations of China (Grant Nos. 51472222 and 51372232), the Fundamental Research Funds for the Central Universities (Grant No. 2652015310), and the Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20130022110006). . - ISSN 0009-2614
   Перевод заглавия: Влияние катионного замещения на кристаллическую структуру и люминесценные свойства в апатите Ba4.97-xSrx(PO4)3Cl:0.03Eu2+

РУБ Chemistry, Physical + Physics, Atomic, Molecular & Chemical
Рубрики:
PHOTOLUMINESCENCE
   ENERGY
   Ce3+
   Sr
   UV
Кл.слова (ненормированные):
Substitution -- Apatite -- Ba4.97- xSrx(PO4)3Cl:0.03Eu2+ -- Luminescence
Аннотация: A series of apatite-type phosphors Ba4.97- xSrx(PO4)3Cl:Eu2+(x = 0, 0.5, 1.0, 1.5, 2.0) were synthesized by the high temperature solid-state reaction method, and its luminescence properties were investigated in detail. It can be found that a red shift of the emission peak wavelength emerged from 439 to 462 nm with the continuous introduction of Sr2+ into the crystal lattice which has been simulated by a crystal-field model. The red shift is explained by the distortion in the crystal structure through X-ray diffraction and the Rietveld refinement analysis. According to a recently raised structural model, Eu2+ ions are surrounded by O atoms, PO4 tetrahedrons and Ba/Sr ions. After introducing Sr2+ into the lattice, the interatomic distance between Ba/Sr atoms and Eu2+ was expected to become shorter, resulting in a distortion of the inner EuOn polyhedrons. Then the crystal field strength surrounding Eu2+ was increased, finally resulting in the red shift. © 2016 Published by Elsevier B.V.

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Держатели документа:
School of Materials Science and Technology, National Laboratory of Mineral Materials, China University of Geosciences, Beijing, China
Laboratory of Crystal Physics, Kirensky Institute of Physics, SB RAS, Krasnoyarsk, Russian Federation
Department of Physics, Far Eastern State Transport University, Khabarovsk, Russian Federation

Доп.точки доступа:
Zhu, L.; Huang, Z.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Min, X.; Liu, Y.; Fang, M.; Wu, X.
}
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Microstructure and Magnetooptics of Silicon Oxide with Implanted Nickel Nanoparticles / I. S. Edel'man [et al.] // J. Exp. Theor. Phys. - 2011. - Vol. 113, Is. 6. - P. 1040-1049, DOI 10.1134/S1063776111160035. - Cited References: 44. - This work was supported by the Russian Foundation for Basic Research (project nos. 11-02-00972, 11-02-90420, 11-02-91341) and the program Research and Scientific-Pedagogical Brainpower of Innovated Russia (State contract 02.740.11.0797). . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
SIMPLE METAL-CLUSTERS
   OPTICAL-PROPERTIES
   ION-IMPLANTATION
   FARADAY-ROTATION
   KERR SPECTRA
   GLASS
   RESONANCE
   PHYSICS
   ENERGY
   FE
Кл.слова (ненормированные):
Disperse structure -- Effective medium model -- Implanted samples -- Irradiation dose -- Magnetic circular dichroisms -- Magnetic Nickel -- Magneto-optical Faraday effect -- Magneto-optical measurements -- matrix -- Metal nanoparticles -- Metallic nickel -- Nickel nanoparticles -- Nickel particles -- Optical range -- Spectral dependences -- Surface plasma resonances -- Tensor components -- Thin near-surface layers -- Amorphous silicon -- Crystal microstructure -- Dichroism -- Faraday effect -- Ion implantation -- Magnetoplasma -- Metallic compounds -- Nanomagnetics -- Nanoparticles -- Nickel -- Silicon compounds -- Silicon oxides -- Spectroscopy -- Tensors -- Transmission electron microscopy -- Nickel oxide
Аннотация: Metallic nickel nanoparticles of various sizes are formed in a thin near-surface layer in an amorphous SiO2 matrix during 40-keV Ni+ ion implantation at a dose of (0.25-1.0) x 10(17) ions/cm(2). The micro-structure of the irradiated layer and the crystal structure, morphology, and sizes of nickel particles formed at various irradiation doses are studied by transmission electron microscopy and electron diffraction. The magnetooptical Faraday effect and the magnetic circular dichroism in an ensemble of nickel nanoparticles are studied in the optical range. The permittivity (epsilon) over cap tensor components are calculated for the implanted samples using an effective medium model with allowance for the results of magnetooptical measurements. The spectral dependences of the tensor (epsilon) over cap components are found to be strongly different from those of a continuous metallic nickel film. These differences are related to a disperse structure of the magnetic nickel phase and to a surface plasma resonance in the metal nanoparticles.

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Держатели документа:
[Edel'man, I. S.
Petrov, D. A.
Ivantsov, R. D.
Zharkov, S. M.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Zharkov, S. M.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Khaibullin, R. I.
Valeev, V. F.
Nuzhdin, V. I.
Stepanov, A. L.] Russian Acad Sci, Zavoisky Phys Tech Inst, Kazan 420029, Russia
[Stepanov, A. L.] Kazan Volga Reg Fed Univ, Kazan 420018, Russia
ИФ СО РАН
Kirensky Institute of Physics, Russian Academy of Sciences, Siberian Branch, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Svobodnyi pr. 79, Krasnoyarsk, 660041, Russian Federation
Zavoisky Physical-Technical Institute, Russian Academy of Sciences, Sibirskii trakt 10/7, Kazan, 420029, Russian Federation
Kazan (Volga Region), Federal University, ul. Kremlevskaya 18, Kazan, 420018, Russian Federation

Доп.точки доступа:
Edel'man, I. S.; Edelman, I. S.; Petrov, D. A.; Петров, Дмитрий Анатольевич; Ivantsov, R. D.; Иванцов, Руслан Дмитриевич; Zharkov, S. M.; Жарков, Сергей Михайлович; Khaibullin, R. I.; Valeev, V. F.; Nuzhdin, V. I.; Stepanov, A. L.
}
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Theoretical study of the influence of vacancies on the electronic structure of a hexagonal boron nitride monolayer / M. V. Serzhantova [et al.] // J. Exp. Theor. Phys. - 2011. - Vol. 112, Is. 4. - P. 664-667, DOI 10.1134/S1063776111030150. - Cited References: 19 . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
INITIO MOLECULAR-DYNAMICS
   TRANSITION
   ALGORITHM
   METALS
   ENERGY
Кл.слова (ненормированные):
Defect type -- Divacancies -- Forbidden band -- Hexagonal boron nitride -- Inhomogeneous distribution -- Nitrogen vacancies -- Spin densities -- Theoretical study -- Vacant levels -- Boron nitride -- Defects -- Deformation -- Density functional theory -- Electronic properties -- Electronic structure -- Magnetic moments -- Monolayers -- Nitrides -- Boron
Аннотация: The influence of boron and nitrogen vacancies and divacancies on the electronic structure of a hexagonal boron nitride h-BN monolayer is studied. In the presence of vacancies in the structure, the introduced states appear in the forbidden band. The position of an introduced state with respect to the upper occupied level and the lower vacant level depends on deformation. Calculations show that, depending on the defect type and the magnitude of the applied deformation, the introduced state can be both localized and not localized on atoms surrounding the defect. When the state is localized in the system, the inhomogeneous distribution of the spin density is observed, resulting in the appearance of the magnetic moment in the system.

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Держатели документа:
[Serzhantova, M. V.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660023, Russia
[Serzhantova, M. V.] Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia
[Kuzubov, A. A.
Krasnov, P. O.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia
[Kuzubov, A. A.
Fedorov, A. S.
Krasnov, P. O.
Tomilin, F. N.] Russian Acad Sci, Siberian Div, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН
Siberian Federal University, Krasnoyarsk 660023, Russian Federation
Siberian State Aerospace University, Krasnoyarsk 660014, Russian Federation
Siberian State Technological University, Krasnoyarsk 660049, Russian Federation
Kirenskii Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk 660036, Russian Federation

Доп.точки доступа:
Serzhantova, M. V.; Kuzubov, A. A.; Кузубов, Александр Александрович; Fedorov, A. S.; Федоров, Александр Семенович; Krasnov, P. O.; Краснов, Павел Олегович; Tomilin, F. N.; Томилин, Феликс Николаевич
}
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Peculiarities of the decoration of carbon nanotubes with transition metal atoms / A. A. Kuzubov [et al.] // Russ. J. Phys. Chem. B. - 2011. - Vol. 5, Is. 1. - P. 163-167, DOI 10.1134/S1990793111010076. - Cited References: 12. - The authors thank Interdepartmental Supercomputer Center, Russian Academy of Sciences, for the possibility of using a cluster computer, and Siberian Federal University for providing a supercomputer, on which quantum-chemical calculations were performed. This work was financially supported by the Analytic Departmental Special-Purpose Program "The Development of the Scientific Potential of the Higher School (2009-2010)" (project no. 2.1.1/2584). . - ISSN 1990-7931

РУБ Physics, Atomic, Molecular & Chemical
Рубрики:
INITIO MOLECULAR-DYNAMICS
SURFACE
ENERGY
Кл.слова (ненормированные):
carbon nanotubes -- decoration -- transition metal atoms -- Carbon nanotubes -- Decoration -- Transition metal atoms
Аннотация: Carbon nanotubes decorated with transition metal, in particular, scandium, titanium, and vanadium, atoms offer promise for use in various applied science fields. We report the results of quantum-chemical calculations of the structure of the metallic layer of atoms of these metals coating the surface of (9, 0) and (10, 0) carbon nanotubes. It was shown that uniform one-layer coating by scandium and titanium could form on nanotubes with diameters no less than the diameter of (10, 0) nanotubes. Vanadium atoms could not uniformly cover nanotubes irrespective of their diameters.

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Держатели документа:
[Kuzubov, A. A.
Kozhevnikova, T. A.
Artyushenko, P. V.] Siberian Fed Univ, Krasnoyarsk, Russia
[Kuzubov, A. A.
Krasnov, P. O.
Popov, M. N.] Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
[Kuzubov, A. A.
Krasnov, P. O.] Siberian State Technol Univ, Krasnoyarsk, Russia
ИФ СО РАН
Siberian Federal University, Krasnoyarsk, Russian Federation
Kirenskii Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Siberian State Technological University, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Krasnov, P. O.; Краснов, Павел Олегович; Kozhevnikova, T. A.; Popov, M. N.; Artyushenko, P. V.
}
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Effect of electron correlations on the structure of photoprotein substrates / S. G. Ovchinnikov [et al.] // JETP Letters. - 2010. - Vol. 91, Is. 9. - P. 490-493, DOI 10.1134/S0021364010090122. - Cited References: 14. - This work was supported by the Russian Foundation for Basic Research (project no. 07-04-00930-a), by the Presidium of the Russian Academy of Sciences (program "Molecular and Cellular Biology"), and by the Siberian Branch, Russian Academy of Sciences (project no. 2). . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
Рубрики:
ANGSTROM RESOLUTION
   CRYSTAL-STRUCTURE
   AEQUORIN
   ENERGY
   OBELIN
   GAS
Аннотация: The electronic structure and total energy of various isomeric forms of coelenterazine and coelenteramide have been calculated by quantum chemistry methods both in the single-electron approximation and taking into account correlation effects. It has been shown that the inclusion of electron correlations makes it possible to obtain the structure of the coelenteramide close to the experimentally determined structure, as well as to choose the structure of the coelenterazine CLZ(1H) as the most probable isomeric form.

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Держатели документа:
[Ovchinnikov, S. G.
Tomilin, F. N.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Ovchinnikov, S. G.
Antipina, L. Yu.
Tomilin, F. N.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation
Siberian Federal University, Krasnoyarsk 660041, Russian Federation

Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Antipina, L. Yu.; Tomilin, F. N.; Томилин, Феликс Николаевич; Kuzubov, A. A.; Кузубов, Александр Александрович
}
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Fedorov, A. S.
Ab initio study of hydrogen chemical adsorption on platinum surface/carbon nanotube join system / 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 0370-1972

РУБ Physics, Condensed Matter
Рубрики:
WALLED CARBON NANOTUBES
   MOLECULAR-DYNAMICS
   ROOM-TEMPERATURE
   STORAGE
   ENERGY
   THERMODYNAMICS
   GRAPHITE
   DENSITY
   POINTS
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
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10.

Fedorov, A. S.
Density and thermodynamics of hydrogen adsorbed inside narrow carbon nanotubes / A. S. Fedorov, S. G. Ovchinnikov ; Translated by A. Kazantsev // Phys. Solid State. - 2004. - Vol. 46, Is. 3. - P. 584-589, DOI 10.1134/1.1687883. - Cited References: 21. - This study was supported by the federal program “Integration,” project no. Б0017 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
MOLECULAR-DYNAMICS
   TRANSITIONS
   TRANSPORT
   ENERGY
   TUBES
Аннотация: A model is proposed for calculating the thermodynamic functions and the equilibrium density of a one-dimensional chain of molecules (atoms) adsorbed inside a narrow nanotube. The model considers both the interaction between introduced atoms (molecules) and their interaction with the nanotube walls. The quantum-mechanical effects resulting in discrete energy levels of a particle and in its smeared position between neighbors are taken into account. In calculating the free energy at a nonzero temperature, the phonon contribution and the particle transitions to excited levels are considered. The model is applied to calculate the thermodynamic parameters of adsorbed hydrogen molecules inside extremely narrow single-wall carbon nanotubes of the (3,3) and (6,0) type. It is shown that external pressure gives rise to a sequence of first-order phase transitions, which change the density of adsorbed hydrogen molecules. (C) 2004 MAIK "Nauka / Interperiodica".

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Переводная версия Федоров, Александр Семенович. Плотность и термодинамика водорода, адсорбированного внутри узких углеродных нанотрубок [Текст] / А. С. Федоров, С. Г. Овчинников // Физ. тверд. тела. - 2004. - Т. 46 Вып. 3. - С. 563-568

Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
Krasnoyarsk State Tech Univ, Fac New Mat & Technol, UNESCO, Krasnoyarsk 660074, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
UNESCO Fac. New Mat./Technologies, Krasnoyarsk Stt. Tech. University, Krasnoyarsk, 660074, Russian Federation

Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Kazantsev, A. \пер.\; Федоров, Александр Семенович
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