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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 Ti₄Ni₂ 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.
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Dae‐Bok Kang (2006) studied this question.
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