X-ray spectroscopy and electronic structure of MoO2

被引：16

作者：

Stoeberl, V. ^{[1
]}

Abbate, M. ^{[1
]}

Alves, L. M. S. ^{[2
]}

dos Santos, C. A. M. ^{[2
]}

Mossanek, R. J. O. ^{[1
]}

机构：

[1] Univ Fed Parana, Dept Fis, Caixa Postal 19091, BR-81531990 Curitiba, Parana, Brazil

[2] Univ Sao Paulo, Escola Engn Lorena, Dept Engn Mat, BR-12609810 Lorena, SP, Brazil

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2017年 / 691卷

基金：

巴西圣保罗研究基金会;

关键词：

MoO2; Electronic structure; Cluster model; X-ray photoemission; X-ray absorption; Resonant photoemission; TRANSITION-METAL COMPOUNDS; LEVEL LINE-SHAPES; PHOTOEMISSION SPECTRA; OPTICAL-PROPERTIES; MOLYBDENUM OXIDES; CRYSTAL-STRUCTURE; BAND; PHOTOELECTRON; ABSORPTION; DIOXIDES;

D O I：

10.1016/j.jallcom.2016.08.186

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We study the electronic structure of MoO2 using an extended cluster model. The calculations confirm that the compound is in a highly mixed covalent Mott-Hubbard regime. These results are then compared to other calculations and to x-ray absorption and (resonant) photoemission spectroscopies. The good agreement with the experimental spectra indicates a strong covalent character for the Mo 4d-O 2p bond. Finally, we show that, not only local charge fluctuations from the oxygen ions are necessary, but also nonlocal screenings, from the Mo dimer and from coherent (metallic) states, must be included in the description of the electronic structure of MoO2. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：138 / 143

页数：6

共 50 条

[11] X-Ray and X-ray Photoelectron Spectroscopy Studies of the Electronic Structure of Borane Derivatives
V. D. Yumatov
E. A. Il'inchik
L. N. Mazalov
O. V. Volkov
V. V. Volkov
Journal of Structural Chemistry, 2001, 42 : 281 - 295
[12] X-ray and X-ray photoelectron spectroscopy studies of the electronic structure of borane derivatives
Yumatov, VD
Il'inchik, EA
Mazalov, LN
Volkov, OV
Volkov, VV
JOURNAL OF STRUCTURAL CHEMISTRY, 2001, 42 (02) : 281 - 295
[13] Dimethyl methylphosphonate adsorption and decomposition on MoO2 as studied by ambient pressure x-ray photoelectron spectroscopy and DFT calculations
Head, Ashley R.
Tsyshevsky, Roman
Trotochaud, Lena
Yu, Yi
Karslioglu, Osman
Eichhorn, Bryan
Kuklja, Maija M.
Bluhm, Hendrik
JOURNAL OF PHYSICS-CONDENSED MATTER, 2018, 30 (13)
[14] A NEW BONDING MODE FOR SALICYLATE - THE X-RAY CRYSTAL-STRUCTURE OF (PYH)[MOO2(HSAL)(SAL)]
EDWARDS, CF
GRIFFITH, WP
WHITE, AJP
WILLIAMS, DJ
POLYHEDRON, 1992, 11 (20) : 2711 - 2712
[15] The electronic structure of Pb2MoO5: First-principles DFT calculations and X-ray spectroscopy measurements
Khyzhun, O. Y.
Bekenev, V. L.
Atuchin, V. V.
Pokrovsky, L. D.
Shlegel, V. N.
Ivannikova, N. V.
MATERIALS & DESIGN, 2016, 105 : 315 - 322
[16] Electronic structure of LaSrMnO4:: X-ray photoelectron spectroscopy and x-ray emission spectroscopy studies
Kuepper, K
Klingeler, R
Reutler, P
Büchner, B
Neumann, M
JOURNAL OF APPLIED PHYSICS, 2006, 99 (08)
[17] Electronic structure of LaSrMnO4: X-ray photoelectron spectroscopy and x-ray emission spectroscopy studies
Kuepper, K.
Klingeler, R.
Reutler, P.
Büchner, B.
Neumann, M.
Journal of Applied Physics, 2006, 99 (08):
[18] The electronic structure of perfluorodecalin studied by soft X-ray spectroscopy and electronic structure calculations
Brandenburg, T.
Agaker, M.
Atak, K.
Pflueger, M.
Schwanke, C.
Petit, T.
Lange, K. M.
Rubensson, J. -E.
Aziz, E. F.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 16 (42) : 23379 - 23385
[19] ELECTRONIC-STRUCTURE OF ZNTE FROM X-RAY SPECTROSCOPY
SOBCZAK, E
SOMMER, H
ACTA PHYSICA POLONICA A, 1981, 60 (01) : 71 - 77
[20] Electronic structure of CdO studied by soft X-ray spectroscopy
Demchenko, I. N.
Chernyshova, M.
Tyliszczak, T.
Denlinger, J. D.
Yu, K. M.
Speaks, D. T.
Hemmers, O.
Walukiewicz, W.
Derkachov, G.
Lawniczak-Jablonska, K.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 2011, 184 (3-6) : 249 - 253

← 1 2 3 4 5 →