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Shabanov, V. F.
Manifestation of vacancies in spectra of low frequencies and the calculations of migration energy in paradichlorobenzene and paradichlorobenzene at different temperatures / V. F. Shabanov, M. A. Korshunov // Fiz. Tverd. Tela. - 1995. - Vol. 37, Is. 11. - P. 3463-3469. - Cited References: 13 . - ISSN 0367-3294

РУБ Physics, Condensed Matter
Рубрики:
CRYSTAL
ALPHA

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Доп.точки доступа:
Korshunov, M. A.; Коршунов, Михаил Анатольевич; Шабанов, Василий Филиппович
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Shabanov, V. F.
Migration of molecules in p-bromochlorobenzene with vacancies in its structure / V. F. Shabanov, M. A. Korshunov // Phys. Solid State. - 1998. - Vol. 40, Is. 10. - P. 1664-1666, DOI 10.1134/1.1130630. - Cited References: 8 . - ISSN 1063-7834
Аннотация: Based on polarization measurements of the low-frequency Raman spectra of p-bromochlorobenzene and calculations of the frequency spectra of lattice vibrations by the Dean method it is shown that the structure may contain vacancies. Their presence affects the appearance of additional lines in the low-frequency spectrum, particularly in the vicinity of 70 cm(-1), and their positions depend weakly on the orientational disorder of the molecules with respect to the para substituents. The activation energies for diffusion in a randomly disordered p-bromochlorobenzene crystal with vacancies in the structure is calculated from atom-atom potentials. It is shown that the value of the activation energy varies along a selected direction and depends on the arrangement of the p-bromochlorobenzene molecules with respect to the para substituents, in contrast to the results for ordered p-dibromobenzene and p-dichlorobenzene. (C) 1998 American Institute of Physics. [S1063-7834(98)01410-5].

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Публикация на русском языке Шабанов, Василий Филиппович. Миграция молекул в парабромхлорбензоле при наличии в структуре вакансий [Текст] / В. Ф. Шабанов, М. А. Коршунов // Физ. тверд. тела. - 1998. - Т. 40 Вып. 10. - С. 1835-1838

Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
ИФ СО РАН

Доп.точки доступа:
Korshunov, M. A.; Коршунов, Михаил Анатольевич; Шабанов, Василий Филиппович
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Shabanov, V. F.
Mixed crystals of p-dichlorobenzene with p-bromchlorobenzene in the presence of vacancies in the structure / V. F. Shabanov, M. A. Korshunov // Phys. Solid State. - 2000. - Vol. 42, Is. 7. - P. 1277-1279, DOI 10.1134/1.1131376. - Cited References: 8 . - ISSN 1063-7834

РУБ Physics, Condensed Matter

Аннотация: Polarization studies of low-frequency Raman spectra of solid solutions of p-dichlorobenzene with p-bromchlorobenzene (50% p-dichlorobenzene) were carried out. Analysis of the lattice vibration spectra of these mixed crystals shows that vacancies can be present in their structure. The presence of vacancies is responsible for the emergence of additional lines, including those in the 70 cm(-1) region. The calculation of the diffusion activation energy in a mixed crystal proves that its magnitude is determined by the spatial arrangement of p-bromchlorobenzene molecules in the lattice, their orientation relative to parahalides, and (to a lesser extent) temperature variations. (C) 2000 MAIK "Nauka/Interperiodica".

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Держатели документа:
Russian Acad Sci, Siberian Div, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН

Доп.точки доступа:
Korshunov, M. A.; Коршунов, Михаил Анатольевич; Шабанов, Василий Филиппович
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Cluster embedding in an elastic polarizable environment: Density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001) / 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 0021-9606

РУБ Physics, Atomic, Molecular & Chemical
Рубрики:
TRANSITION-METAL ATOMS
   AB-INITIO
   OXIDE SURFACES
   ELECTRONIC-PROPERTIES
   ENERGY CALCULATIONS
   MOLECULAR-DYNAMICS
   MOTT-LITTLETON
   MADELUNG FIELD
   IONIC-CRYSTAL
   MGO
Кл.слова (ненормированные):
Atoms -- Binding energy -- Computer simulation -- Electron energy levels -- Electronic structure -- Magnesia -- Oxygen -- Palladium -- Polarization -- Probability density function -- Quantum theory -- Relaxation processes -- Charged defects -- Cluster embedding -- Elastic polarizable environment -- Electron affinity -- Oxygen vacancies -- Adsorption
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.
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Beznosikov, B. V.
Prediction of pra-phases of layered perovskite-like structures with cation vacancies / B. V. Beznosikov, K. S. Aleksandrov // J. Struct. Chem. - 2002. - Vol. 43, Is. 1. - P. 172-175, DOI 10.1023/A:1016098521933 . - ISSN 0022-4766

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Публикация на русском языке Безносиков, Борис Валерьевич. Прогноз прафаз слоистых перовскитоподобных структур с катионными вакансиями [Текст] / Б. В. Безносиков, К. С. Александров // Журн. структ. химии. - Новосибирск : Изд-во СО РАН, 2002. - Т. 43 № 1. - С. 184-187

Доп.точки доступа:
Aleksandrov, K. S.; Александров, Кирилл Сергеевич; Безносиков, Борис Валерьевич
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Density-functional model cluster studies of EPR g tensors of F-s(+) centers on the surface of MgO / C. . Di Valentin [et al.] // J. Chem. Phys. - 2006. - Vol. 124, Is. 4. - Ст. 44708, DOI 10.1063/1.2161190. - Cited References: 37 . - ISSN 0021-9606

РУБ Physics, Atomic, Molecular & Chemical
Рубрики:
ELECTRONIC G-TENSORS
   CORRELATION-ENERGY
   MGO(001) SURFACE
   OXYGEN VACANCIES
   SPIN-ORBIT
   G-VALUES
   ATOMS
   APPROXIMATION
   COMPLEXES
   MOLECULES
Кл.слова (ненормированные):
Density-functional model cluster -- Single-crystalline thin films -- Spin-orbit interaction -- Anisotropy -- Paramagnetic resonance -- Single crystals -- Tensors -- Thin films -- Magnesium compounds
Аннотация: We report g tensors of surface color centers, so-called F-s(+) centers, of MgO calculated with two density-functional approaches using accurately embedded cluster models. In line with recent UHV measurements on single-crystalline MgO film, we determined only small g-tensor anisotropies and negative shifts Delta g equivalent to g-g(e) for all F-s(+) sites considered, namely, (001)-terrace, step, edge, and corner sites. The g values are very sensitive to the local structure of the defect: relaxation reverses the sign of Delta g. However, accounting for the spin-orbit interaction either self-consistently or perturbatively yields very similar results. In addition to the values of the tensor components, their direction with respect to the surface was determined. In contrast to edges, significant deviations from ideal C-2v symmetry were found for F-s(+) centers at steps. Recent data on single-crystalline thin films are reevaluated in the light of these results. (c) 2006 American Institute of Physics.

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Держатели документа:
ICREA, Barcelona 08010, Spain
Univ Barcelona & Parc Cientif Barcelona, Dept Quim Fis, Barcelona 08028, Spain
Univ Barcelona & Parc Cientif Barcelona, Ctr Especial Recerca Quim Teor, Barcelona 08028, Spain
Max Planck Gesell, Fritz Haber Inst, Dept Phys Chem, D-14195 Berlin, Germany
Russian Acad Sci, Inst Chem & Chem Technol, Krasnoyarsk 660049, Russia
Univ Milan Bicocca, Dipartimento Sci Mat, I-20125 Milan, Italy
Tech Univ Munich, Dept Chem Theoret Chem, D-85747 Garching, Germany
ИХХТ СО РАН
Dipartimento di Scienza dei Materiali, Universit? degli Studi Milano-Bicocca, 20125 Milano, Italy
Institucio Catalana de Recerca i Estudis Avanats (ICREA), 08010 Barcelona, Spain
Departament de Quimica Fisisca, Centre Especial de Recerca en Quimica Teorica, Parc Cientific de Barcelona, 08028 Barcelona, Spain
Fritz-Haber Institut, Max-Planck Gesellschaft, Department of Chemical Physics, Faradayweg 4-6, D-14195 Berlin, Germany
Institute of Chemistry and Chemical Technology, Russian Academy of Sciences, 660049 Krasnoyarsk, Russian Federation
Department Chemie, Theoretische Chemie, Technische Universitat Munchen, 85747 Garching, Germany

Доп.точки доступа:
Di Valentin, C.; Neyman, K. M.; Risse, T.; Sterrer, M.; Fischbach, E.; Freund, H. J.; Nasluzov, V. A.; Pacchioni, G.; Rosch, N.
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Metal-semiconductor (semimetal) superlattices on a graphite sheet with vacancies / L. A. Chernozatonskii [et al.] // JETP Letters. - 2006. - Vol. 84, Is. 3. - P. 115-118, DOI 10.1134/S0021364006150033. - Cited References: 25 . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
Рубрики:
PSEUDOPOTENTIALS
FILMS
Аннотация: It has been found that periodically closely spaced vacancies on a graphite sheet cause a significant rearrangement of its electronic spectrum: metallic waveguides with a high density of states near the Fermi level are formed along the vacancy lines. In the direction perpendicular to these lines, the spectrum exhibits a semimetal or semiconductor character with a gap where a vacancy miniband is degenerated into impurity levels.

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Держатели документа:
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119991, Russia
Humboldt Univ, Inst Math, D-12489 Berlin, Germany
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660049, Russia
ИФ СО РАН
Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, 119991, Russian Federation
Institute of Mathematics, Humboldt University of Berlin, Berlin, 12489, Germany
Kirenskii Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660049, Russian Federation

Доп.точки доступа:
Chernozatonskii, L. A.; Sorokin, P. B.; Belova, E. E.; Bruning, J.; Fedorov, A. S.; Федоров, Александр Семенович
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Manifestation of Vacancies in a Spectrum of Organic Molecular Crystal Lattice Vibrations [Текст] / M. A. Korshunov // arXiv. - 2008. - Ст. 0802.2480

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Доп.точки доступа:
Korshunov, M.A.
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Determination of Vacancies Allocation in a Monocrystal of a P-Dichlorobenzene Using a Method of the Raman Spectroscopy [Текст] / Korshunov M.A. // arXiv. - 2008. - Ст. 0802.2482

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Доп.точки доступа:
Korshunov, M.A.
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10.

Vacancies influence on elastic properties of graphene and their migration rate under deformation / A. S. Fedorov, D. A. Fedorov, N. S. Eliseeva, A. A. Kuzubov // Joint International Conference "Advanced Carbon Nanostructures" (ACN 2011) : Abstracts. - 2011. - Ст. P1.09. - P78. - Библиогр.: 4

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Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Fedorov, D. A.; Федоров, Дмитрий Александрович; Eliseeva, N. S.; Kuzubov, A. A.; "Advanced Carbon Nanostructures", Joint International Conference(2011 ; July ; 4-8 ; St Petersburg)
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