X(alpha)-SW calculation of the XANES spectra of molybdenum in NiMoO4 and MoO3 crystals

被引：1

作者：

Chernov, SV ^{[1
]}

Ruzankin, SF ^{[1
]}

Yakovlev, AL ^{[1
]}

机构：

[1] RUSSIAN ACAD SCI, INST CATALYSIS, SIBERIAN BRANCH, NOVOSIBIRSK, RUSSIA

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 1995年 / 36卷 / 06期

关键词：

D O I：

10.1007/BF02578549

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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-X(a)-SW method The oxygen environment of molybdenum in NiMoO4 is determined.

引用

页码：918 / 924

页数：7

共 15 条

[1] A MODEL FOR SELF-CONSISTENT CLUSTER CALCULATIONS OF ELECTRONIC-STRUCTURE OF DOPED SEMICONDUCTORS BY MEANS OF SCF-X-ALPHA SCATTERED WAVE METHOD
CARTLING, B
ROOS, B
WAHLGREN, U
[J]. CHEMICAL PHYSICS LETTERS, 1973, 21 (02) : 380 - 384
[2] LOCALIZED DESCRIPTION OF ELECTRONIC-STRUCTURE OF COVALENT SEMICONDUCTORS .1. PERFECT CRYSTALS
CARTLING, BG
[J]. JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1975, 8 (19): : 3171 - 3182
[3] CHERNOV SV, 1995, ZH STRUKT KHIM, V36, P998
[4] FAZZIO A, 1979, J PHYS C SOLID STATE, V12, P513, DOI 10.1088/0022-3719/12/3/018
[5] FAZZIO A, 1979, INT J QUANTUM CHEM, V13, P349
[6] USE OF ONE-ELECTRON THEORY FOR THE INTERPRETATION OF NEAR EDGE STRUCTURE IN K-SHELL X-RAY ABSORPTION-SPECTRA OF TRANSITION-METAL COMPLEXES
KUTZLER, FW
NATOLI, CR
MISEMER, DK
DONIACH, S
HODGSON, KO
[J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (07) : 3274 - 3287
[7] CRYSTAL-STRUCTURE OF SODIUM MOLYBDATE DIHYDRATE, NA2MOO4.2H2O
MATSUMOTO, K
KOBAYASHI, A
SASAKI, Y
[J]. BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1975, 48 (03) : 1009 - 1013
[8] THE GROWTH AND SINGLE-CRYSTAL STRUCTURE OF A HIGH-PRESSURE PHASE OF MOLYBDENUM TRIOXIDE - MOO3-II
MCCARRON, EM
CALABRESE, JC
[J]. JOURNAL OF SOLID STATE CHEMISTRY, 1991, 91 (01) : 121 - 125
[9] Natoli CR, 1984, EXAFS NES, P38
[10] RUZANKIN SF, 1982, EXTENSION XA SW METH

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