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本文主要报告了氢原子在bcc(体心立方晶体)型的过渡金属V、Cr、Fe、Co原子簇中结合能的EHMO(推广的Hückel分子轨道理论)计算结果。计算中对Hückel参数K进行了优选,使之更接近于纯金属结合能的观测值。结果表明,在原子簇中氢原子处于歪曲的四面体环境比歪曲的八面体位置更为稳定,邻近的晶格空穴能增加氢原子的稳定性。发现在计算的氢原子结合能与d电子排斥势之间存在着定量的反比关系。
In this paper, we mainly report the calculation results of the EHMO (generalized Hückel molecular orbital theory) for the binding energy of hydrogen atoms in the bcc (body-centered cubic) type transition metal V, Cr, Fe, Co clusters. The calculation of the Hückel parameter K has been optimized to bring it closer to observations of pure metal binding energy. The results show that the distorted tetrahedral environment of hydrogen atoms in atomic clusters is more stable than distorted octahedral sites, and adjacent lattice holes can increase the stability of hydrogen atoms. It is found that there is a quantitative inverse relationship between the calculated hydrogen bond energy and d electron exclusion potential.