High-Resolution Soft X-Ray Spectral Analysis in the CK Region of Titanium Carbide Using the DV-Xα Molecular Orbital Method

被引：1

作者：

Shimomura, Kenta ^{[1
]}

Muramatsu, Yasuji ^{[1
]}

Denlinger, Jonathan D. ^{[2
]}

Gullikson, Eric M. ^{[2
]}

机构：

[1] Univ Hyogo, Grad Sch Engn, Himeji, Hyogo 6712201, Japan

[2] Univ Calif Berkeley, Lawrence Berkeley Lab, Berkeley, CA 94720 USA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2009年 / 109卷 / 12期

关键词：

titanium carbide; soft X-ray spectroscopy; electronic structure; chemical analysis; DV-X alpha; EMISSION;

D O I：

10.1002/qua.22082

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 used the discrete variational (DV)-X alpha method to analyze the high-resolution soft X-ray emission and absorption spectra in the CK region of titanium carbide (TiC). The spectral profiles of the X-ray emission and absorption can be successfully reproduced by the occupied and unoccupied density of states (DOS), respectively, in the C2p orbitals of the center carbon atoms in a Ti62C63 cluster model, suggesting that the center carbon atom in a large cluster model expanded to the cubic-structured 5(3) (= 125) atoms provides sufficient DOS for the X-ray spectral analysis of rock-salt structured metal carbides. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 2722-2727, 2009

引用

页码：2722 / 2727

页数：6

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