NDLI: High-resolution soft X-ray spectral analysis in the CK region of titanium carbide using the DV-Xα molecular orbital method

Content Provider	Semantic Scholar
Author	Shimomura, Kenta Muramatsu, Yasuji Denlinger, Jonathan D. Gullikson, Eric M.
Copyright Year	2009
Abstract	We used the discrete variational (DV) -Xα 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 53 (= 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
Starting Page	2722
Ending Page	2727
Page Count	6
File Format	PDF HTM / HTML
DOI	10.1002/qua.22082
Volume Number	109
Alternate Webpage(s)	https://cloudfront.escholarship.org/dist/prd/content/qt1728964p/qt1728964p.pdf
Alternate Webpage(s)	http://www.eng.u-hyogo.ac.jp/msc/msc7/analysis/inlab/paper/p200907.pdf
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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