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利用第一性原理数值方法,研究了掺H,H+和H-面心立方Ni的电子结构.在所用的两个团簇模型中,H作为间隙原子（或离子）分别占据八面体和四面体中心.计算表明,前者被优先占据.H,H+和H-仅与第一近邻Ni原子形成化学键,键间由于电子转移彼此差别较小.团簇掺H+时不足的电子和掺H-时多出的电子基本上由较远的Ni原子提供和吸收.掺杂大大减弱了其第一近邻原子间的相互作用,却只稍稍改变第一近邻、第二近邻间的相互作用.这是H掺杂局域作用的表现,与氢脆密切相关.
The first-principle numerical method was used to study the electronic structures of H, H + and H-face centered cubic Ni. In the two cluster models used, H occupies octahedral and tetrahedral as interstitial atoms (or ions) The calculations show that the former is preferentially occupied.H, H + and H- form chemical bonds only with the first nearest neighbor Ni atom, and the difference between the bonds due to electron transfer is small.The lack of electrons and H- The emitted electrons are essentially provided and absorbed by the more distant Ni atoms, which greatly weaken the interaction between the first neighboring atoms, but only slightly change the interaction between the first and second neighboring neighbors The performance of miscellaneous local role, and hydrogen embrittlement are closely related.