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Ab initio molecular orbital calculation for hydrogen‐induced states of titanium (III)
Author(s) -
Hayashi Kazuya,
Nakagawa Sachiko T.,
Mizuno Yoshiyuki,
Tanaka Akihiro,
Homma Teiichi
Publication year - 2003
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.1503
Subject(s) - titanium , valence (chemistry) , hydrogen , ab initio , hydride , metal , molecular orbital , x ray photoelectron spectroscopy , chemistry , crystallography , hydrogen molecule , ab initio quantum chemistry methods , computational chemistry , materials science , molecule , nuclear magnetic resonance , physics , organic chemistry
When titanium (Ti) metal absorbs a lot of hydrogen, the XPS spectrum shows a remarkable change in the valence band. Making use of molecular orbital (MO) calculations, we ascribed the peak shift to the formation of a hydrogen‐induced state of Ti. The trapped site of hydrogen in Ti may be at the lattice point in titanium hydride (TiH 2 ), which forms a polycrystal with the small Ti crystals. Copyright © 2003 John Wiley & Sons, Ltd.