Ab initio  molecular orbital calculation for hydrogen‐induced states of titanium (III) | Zendy

Hayashi Kazuya | Zendy; Nakagawa Sachiko T. | Zendy; Mizuno Yoshiyuki | Zendy; Tanaka Akihiro | Zendy; Homma Teiichi | Zendy

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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.

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