原子与分子物理学报Issue(1)：65-70,6.DOI:10.3969/j.issn.1000-0364.2015.01.010
(CuIn)n(n=1,2)小团簇的结构与稳定性的从头算理论研究
Ab initio study of structure and stability of (CuIn) n(n=1, 2) clusters
摘要
Abstract
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 fre-quency and dissociation energy 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 ( 1 A1 ) symmetry is more stable than planar structures and the binding energy is 6. 57 eV. 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.关键词
(CuIn)n(n=1,2)/MP2/稳定结构/电子特性Key words
(CuIn)n(n=1, 2)/MP2/Stable structures/Electronic properties分类
数理科学引用本文复制引用
胡纪平,刘凤丽,刘凤敏,于肇贤..(CuIn)n(n=1,2)小团簇的结构与稳定性的从头算理论研究[J].原子与分子物理学报,2015,(1):65-70,6.基金项目
北京市教委科研计划项目(KM201311232020) （KM201311232020）
黑龙江省教育厅科学技术研究项目(12521425) （12521425）
