201. Ab initio molecular orbital calculation for hydrogen-induced states of titanium (III)
- Author
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Kazuya Hayashi, Akihiro Tanaka, Sachiko T. Nakagawa, Yoshiyuki Mizuno, and Teiichi Homma
- Subjects
Hydrogen ,Ab initio ,Titanium hydride ,chemistry.chemical_element ,Surfaces and Interfaces ,General Chemistry ,Condensed Matter Physics ,Surfaces, Coatings and Films ,Metal ,chemistry.chemical_compound ,chemistry ,X-ray photoelectron spectroscopy ,Ab initio quantum chemistry methods ,visual_art ,Materials Chemistry ,visual_art.visual_art_medium ,Physical chemistry ,Molecular orbital ,Atomic physics ,Titanium - Abstract
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 (TiH2), which forms a polycrystal with the small Ti crystals. Copyright © 2003 John Wiley & Sons, Ltd.
- Published
- 2003