X α -SW Calculation of the XANES Spectra of Molybdenum in NiMoO4 and MoO3 Crystals Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 1995, Volume: 36, Number: 6, Pages: 918-924 Pages count : 7 DOI: 10.1007/BF02578549 | ||||
Tags | Molybdenum; Oxygen Environment; XANES Spectrum; EXAFS Spectrum; Molybdenum Atom | ||||
Authors |
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Affiliations |
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Funding (2)
1 | Russian Foundation for Basic Research | 93-03-4235 |
2 | International Science Foundation | 6946-0925 |
Abstract:
Disadvantages of the modeling of the nearest crystal environment by a traditionally charged cluster for an atom with essentially covalent bonds are demonstrated by a comparison between the numerical and experimental XANES absorption spectra of molybdenum in NiMoO4 and MoO3. A model of boundary conditions is proposed, which allows adequate calculation of the covalent character of bonds in terms of the SCF-Xα-SW method. The oxygen environment of molybdenum in NiMoO4 is determined
Cite:
Chernov S.V.
, Ruzankin S.F.
, Yakovlev A.L.
X α -SW Calculation of the XANES Spectra of Molybdenum in NiMoO4 and MoO3 Crystals
Journal of Structural Chemistry. 1995. V.36. N6. P.918-924. DOI: 10.1007/BF02578549 WOS Scopus РИНЦ
X α -SW Calculation of the XANES Spectra of Molybdenum in NiMoO4 and MoO3 Crystals
Journal of Structural Chemistry. 1995. V.36. N6. P.918-924. DOI: 10.1007/BF02578549 WOS Scopus РИНЦ
Original:
Чернов С.В.
, Рузанкин С.Ф.
, Яковлев А.Л.
Моделирование XANES спектров молибдена для структур NiMoO4 и MoO3 с использованием X α –SW метода
Журнал структурной химии. 1995. Т.36. №6. С.1004-1011. РИНЦ
Моделирование XANES спектров молибдена для структур NiMoO4 и MoO3 с использованием X α –SW метода
Журнал структурной химии. 1995. Т.36. №6. С.1004-1011. РИНЦ
Dates:
Submitted: | Jul 26, 1994 |
Published print: | Nov 1, 1995 |
Identifiers:
Web of science | WOS:A1995UN37700007 |
Scopus | 2-s2.0-51649133843 |
Elibrary | 29856148 |
OpenAlex | W1984089908 |