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http://dx.doi.org/10.5012/bkcs.2006.27.12.2045

The Bonding of Interstitial Hydrogen in the NiTi Intermetallic Compound  

Kang, Dae-Bok (Department of Chemistry, Kyungsung University)
Publication Information
Bulletin of the Korean Chemical Society / v.27, no.12, 2006 , pp. 2045-2050 More about this Journal
Abstract
The interstitial hydrogen bonding in NiTi solid and its effect on the metal-to-metal bond is investigated by means of the EH tight-binding method. Electronic structures of octahedral clusters $Ti_4Ni_2$ with and without hydrogen in their centers are also calculated using the cluster model. The metal d states that interact with H 1s are mainly metal-metal bonding. The metal-metal bond strength is diminished as the new metal-hydrogen bond is formed. The causes of this bond weakening are analyzed in detail.
Keywords
Metal hydrides; Electronic structure; Bonding;
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