原子团簇P_(13)结构的密度泛函研究  

A Density Functional Study for the Isomers of Phosphorus Cluster P_(13)

作　　者：刘明宏[1] 焦毓才[1] 刘建文[1] 张乾二[1] 

机构地区：[1]固体表面物理化学国家重点实验室厦门大学化学系,福建厦门361005

出　　处：《厦门大学学报（自然科学版）》2003年第3期331-335,共5页Journal of Xiamen University：Natural Science

基　　金：国家自然科学基金(29573117)资助

摘　　要：使用分子建模软件设计出多种可能的P13团簇结构后,再用B3LYP密度泛函方法(6 31G 基组)进行几何优化和振动频率计算,得到了15种势能面上局域最小点结构(所有的振动频率均为正值),它们分别具有Cs和C2v对称性,原子团簇中的磷原子采用二或三配位成键.由楔状P8派生出的结构(Cs对称性)是最稳定的同分异体.从分子结构的几何形状上看,P8的楔状构型经常包含在P13的模型中,它是组成大分子磷原子的重要结构基元,可用来构造能量相对较低的大分子磷原子团簇.Abundant models of P13 were designed with molecular graphics software and the geometry optimization with B3LYP density functional calculations with basis set 631G* in Gaussian 98 program was carried out. The vibrant frequencies were also acquired. Fifteen models, frequencies were all real, indicating that they represent real local minimum on the energy surface, were obtained. Their symmetries are either Cs or C2v. Each phosphorus atom takes one, two or three fold mode. The model with Cs symmetry derived from cuneate P8 is most stable structure. According to the geometry configuration, the cuneate P8 are often embeded in P13, so we predict that they are important components for constructing large stable phosphorus clusters.

关 键 词：磷原子团簇 同分异构体 P13 密度泛函方法 分子结构 振动频率 几何构型优化 

分 类 号：O562.1[理学—原子与分子物理] O641.121[理学—物理]