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在全电子相对论BVP86/DNP水平下对CO在Au55,Ag55和Cu55团簇上的吸附进行了比较研究,并考察了电荷对吸附的影响.计算结果表明,CO在Au55团簇上吸附能最大,其次为Cu55团簇,最弱的为Ag55团簇.团簇电荷对C—O键活化和CO与团簇表面原子成键影响较小.金团簇的电荷对吸附能影响较大,而银和铜团簇的电荷对吸附能影响较小.CO吸附到团簇上导致团簇上电子向CO转移.C—O键活化强度与吸附位置密切相关,其中孔位吸附导致C—O键活化程度最大,最弱的为顶位吸附.CO在金团簇上吸附具有较好选择性,而在银和铜团簇上吸附无选择性.
The adsorption of CO on Au55, Ag55 and Cu55 clusters was investigated at the level of all electron relativities BVP86 / DNP, and the effect of charge on the adsorption was investigated. The results show that the adsorption energy of CO on Au55 clusters is the largest, Followed by Cu55 clusters and the weakest ones were Ag55 clusters.The influence of charge on the C-O bond and CO on the surface bonding of clusters was relatively small.The charge of gold cluster had a great influence on the adsorption energy, And the charge of copper clusters had little effect on the adsorption energy.CO adsorbed on the cluster led to the transfer of electrons from the cluster to CO.The activation intensity of C-O bond was closely related to the adsorption site, and the hole adsorption led to the activation of C-O bond The largest and the weakest for the top position adsorption.CO adsorption on the gold cluster has better selectivity, but silver and copper clusters on the adsorption selectivity.