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使用4种流行的泛函(BPW91,B3PW91,PW91和B3LYP)考查了若干Au10团簇结构的稳定结构,获得了能量最有利的6种异构体(其中2种以前未见报道),并在此基础上进一步用MP2方法校准了它们的相对稳定性,分析了它们的电子性质以及最稳定异构体与氧分子的化学反应性能.计算结果表明Au10团簇异构体的相对稳定性明显依赖所使用的理论方法和泛函,密度泛函结果显示Au10倾向于采用平面结构,且不同的泛函给出异构体的相对稳定性次序也不相同,而MP2计算则显示三维空间结构的Au10团簇更稳定,Au10可能是金团簇从二维结构到三维结构演化的一个临界点.
Four popular functionalities (BPW91, B3PW91, PW91 and B3LYP) were used to investigate the stable structures of several Au10 cluster structures and the most energetic 6 isomers were obtained (two of which have not previously been reported) On the basis of these, the relative stability of their Au2 clusters was also calibrated by MP2 method, and their electronic properties as well as their chemical reactivity with oxygen molecules were analyzed. The calculated results show that the relative stability of Au10 cluster is significantly dependent The theoretical methods and functionalities used, density functional results show that Au10 tends to adopt a planar structure, and different functional given isomers of the relative stability of the order is not the same, and MP2 calculation shows three-dimensional structure of the Au10 The clusters are more stable. Au10 may be a critical point for the evolution of gold clusters from two-dimensional structures to three-dimensional structures.