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 P13 were designed with molecular graphics software and the geometry optimization with B3LYP density functional calculations with basis set 631G* 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 Cs or C2v. Each phosphorus atom takes one, two or three fold mode. The model with Cs symmetry derived from cuneate P8 is most stable structure. According to the geometry configuration, the cuneate P8 are often embeded in P13, so we predict that they are important components for constructing large stable phosphorus clusters.
出处
《厦门大学学报（自然科学版）》
CAS
CSCD
北大核心
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
