价键优选法:二、三周期小团簇的理论研究  

Optimum valence bond scheme:theoretical study of small clusters of elements in the second and third row of periodic table

作　　者：何春龙[1] 袁喆[1] 申旭阳[2] 许雅歌[2] 李家明[2] 

机构地区：[1]清华大学物理系 [2]上海交通大学物理系,上海200030

出　　处：《物理学报》2006年第1期162-170,共9页Acta Physica Sinica

基　　金：国家重点基础研究发展规划项目(批准号:2001CB610508);国家自然科学基金(批准号:10134010);国家高科技ICF项目资助的课题~~

摘　　要：使用价键优选法,在较小的计算量下,系统地得到了二、三周期元素团簇体系(直到四原子为止)关键结构的性质.还能得到团簇从双原子到四原子的演化过程.对所有团簇的电子结构进行分析,可以理解特定元素的四原子团簇出现Td立体结构的原因.更加有趣的是,通过较小团簇结合能和对应元素单质宏观性质(熔点、沸点等)的相应变化关系,能够理解在熔解、沸腾过程中关键结构的作用.Using optimum valence bond scheme which reduces the computation effort, we study systematically the properties of the Critical structures （critical points） of small clusters （up to four atoms） of elements in the second and third row of the periodic table. We also show the evolution process of the clusters from two atoms to four atoms. By examining the electronic structures of all clusters, we can understand why the four-atom clusters for specific elements can have three-dimensional structures with Td symmetry. More interestingly, comparing the variation of the binding energy of such small clusters with the melting points and boiling points of corresponding pure element materials, we can understand the effect of the critical structures in the melting and boiling processes.

关 键 词：价键优选法 团簇关键结构 团簇 第一原理分子动力学 物质性质 

分 类 号：O561.2[理学—原子与分子物理]