摘要
采用集团模型以自治的EHT方法计算了氢原子在金刚石(100)表面的吸附.结果表明,氢的吸附位置倾向于处在顶位.电子态密度的分布与已有的实验结果相符.
Using the charge self-consistent EHMO calculation, the location of H chemisorbed on Diamond (100) surface has been determined to be on top position.It isshown that the bond length between H and C is about 1A while the adsorptionenergy is 4.5 eV The calculated electronic density of states is in quite good ag-reement with the recent experimental results.
