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采用从头计算MP2和DFT理论方法,对过渡金属团簇M20和M20(PMe3)4(M=Cu,Ag,Au)的几何结构、电子结构以及团簇各组成部分之间的结合能进行了研究.所研究的体系具有较大的前线轨道能隙,与C60接近,显示出特别的稳定性.考虑电子相关效应的MP2方法能够对团簇的结构给予可靠的描述.离域泛函GGA对Cu和Ag团簇结构的描述较为可靠,而局域泛函SVWN则更适于对Au团簇的结构描述.PMe3在顶点配位比在面心配位更能稳定团簇.研究发现PMe3比PH3能更准确地替代PPh3基团.
The geometries and electronic structures of the transition metal clusters M20 and M20 (PMe3) 4 (M = Cu, Ag, Au) and their binding energies were studied by ab initio MP2 and DFT theoretical methods The system studied has a large frontier orbital energy gap, which is close to C60 and shows a special stability.The MP2 method considering the electron correlation effect can give a reliable description of the cluster structure. And Ag cluster structure is more reliable, and the local functional SVWN is more suitable for the description of the Au cluster structure.Pe3 in the peak coordination ratio in the face-centered coordination more stable clusters.It was found that PMe3 than PH3 energy More accurate replacement of PPh3 groups.