(CuIn)_n(n=1,2)小团簇的结构与稳定性的从头算理论研究

本文采用从头算理论MP2方法研究了合金团簇(Cu In)n(n=1,2)的结构和稳定性.计算得到的双原子分子Cu In几何参数、频率和解离能跟实验数据十分吻合.(Cu In)2团簇有五个稳定结构,基态结构是具有1A1/C2v对称性的蝴蝶结构,结合能为6.57 e V.将计算结果与同族元素体系(Cu Al)2和(Cu Tl)2对比,无论是在构型上,还是在电子特性上都有相似性.文中给出了(Cu In)2稳定构型的电子结合能能谱,希望在实验上得以验证.

Ab initio study of structure and stability of (CuIn)n (n=1,2) clusters

Small clusters (CuIn)n (n=1,2) are studied using Ab initio theory at the second-order Møller-Plesset perturbation method (MP2) with pseudopotentials. The calculated equilibrium distance, vibrational frequencies and dissociation energies of CuIn are in good agreement with the known experimental data . It is found that there are five stable structures for the (CuIn)2 cluster. The butterfly structure with C2v (1A1) symmetry is more stable than planar structures and the binding energy is 6.57eV. Comparing the results of the ground state of (CuIn)2 to (CuAl)2 and (CuTl)2, the similarities of structures and electronic properties among these series are found. The Electron binding energies of (CuIn)2 clusters are also calculated and maybe tested by experiments in the future.