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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 27, Number 12
BKCSDE 27(12)
December 20, 2006 

The Bonding of Interstitial Hydrogen in the NiTi Intermetallic Compound
Dae-Bok Kang
Metal hydrides, Electronic structure, Bonding
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 Ti4>Ni2 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.
2045 - 2050
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