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在B3LYP/LAN2DZ(+ECP)对金、6-311+G*基组对碳和氧水平下,对Aunm(n=3~5,m=0,±1)簇及其CO在簇上发生单分子吸附几何进行全优化和振动分析。获得了与实验结果一致的基态Aunm簇结构,以及CO在相应各簇上形成吸附配合物AunCOm(n=3~5,m=0,±1)的最低能量结构和吸附能。通过对其结构、能量和振动分析,获得了CO与Aunm簇相互作用的性质和变化规律。结果表明,CO在Aun+上的吸附能比在相应中性和阴离子簇上大,其值随簇尺寸减小呈减小趋势,CO在组成较大的Aun-簇上的反应活性更高。
Aunm (n = 3 ~ 5, m = 0, ± 1) clusters and their COs occur in clusters at B3LYP / LAN2DZ (+ ECP) for gold and 6-311 + G * Single molecule adsorption geometry for full optimization and vibration analysis. The ground state Aunm cluster structure and the lowest energy structure and adsorption energy of the adsorptive complex AunCOm (n = 3-5, m = 0, ± 1) formed on the corresponding clusters were obtained. Through the analysis of its structure, energy and vibration, the nature and variation of the interaction between CO and Aunm clusters were obtained. The results show that the adsorption energy of CO on Aun + is larger than that on the corresponding neutral and anionic clusters. The value of CO decreases with the decreasing of cluster size, and the reactivity of CO over the larger cluster of Aun- clusters is higher.