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用DV-X_α方法对Fe(111)面及阶梯Fe(111)面上的顶位、桥位及混合位吸附CO的原子簇进行了量化计算。计算结果表明,不同的吸附位置和构型对于CO的活化及其与表面的键合有明显的影响。在费米能级Ⅰ下,计算的空的和占据的反键2π~*,与近期ARUPS,I-UPS测得的结果一致。对于平躺模型中的C原子,有部分类sp~2杂化的键合发生,这有利于活化。相邻的吸附CO分子之间,在一定构型时,C—C间会产生键合作用。
The DV-X_α method was used to quantify the clusters of the top and bridge sites on the Fe (111) surface and the stepped Fe (111) surface and the CO-attached clusters. The calculated results show that different adsorption sites and configurations have obvious effects on the activation of CO and its bonding with the surface. At Fermi level I, the calculated empty and occupied antibonding 2π ~ * is consistent with the results measured by the recent ARUPS and I-UPS. For the C atom in the lying model, some sp ~ 2 hybridization occurs, which facilitates activation. Adjacent adsorption of CO molecules, in a certain configuration, C-C will have a bonding effect.