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High‐resolution soft X‐ray spectral analysis in the C K region of titanium carbide using the DV‐Xα molecular orbital method
Author(s) -
Shimomura Kenta,
Muramatsu Yasuji,
Denlinger Jonathan D.,
Gullikson Eric M.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22082
Subject(s) - cluster (spacecraft) , carbide , titanium , carbon fibers , atomic orbital , titanium carbide , atom (system on chip) , resolution (logic) , x ray , absorption (acoustics) , molecular orbital , center (category theory) , chemistry , atomic physics , metal , absorption spectroscopy , spectral line , materials science , crystallography , physics , molecule , optics , metallurgy , organic chemistry , quantum mechanics , astronomy , artificial intelligence , composite number , computer science , embedded system , composite material , programming language , electron
We used the discrete variational (DV) ‐Xα method to analyze the high‐resolution soft X‐ray emission and absorption spectra in the C K 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 Ti 62 C 63 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. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009