C_nP_4~4(n=1～7)团簇结构与能量的密度泛函研究  

A Density Functional Study on the Structures and Energies of C_nP_4^- (n=1～7) Clusters

作　　者：陈明旦[1] 党丽[1] 梁晖[1] 刘明宏[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理论化学研究中心,厦门361005

出　　处：《化学学报》2004年第18期1669-1677,共9页Acta Chimica Sinica

基　　金：国家自然科学基金;福建省科技计划重大基金 (No .2 0 0 2F0 1 0 )资助项目

摘　　要：使用分子图形软件设计出多种CnP-4(n =1～ 7)的结构模型 ,并进行B3LYP密度泛函几何构型优化和振动频率计算 .最稳定的CP-4和C2 P-3 都是平面环状结构 .最稳定的CnP-4(n =3 ,5 ,7)结构在直碳链的一端连接 1个磷原子且另一端是P3 C的四元环的平面结构 .最稳定的CnP-4(n =4,6)结构在直碳链的一端连接 1个磷原子且另一端是P3 的三元环的锄状结构 .直碳链可与平面环的磷原子生成大π键 .大多数构型是由C2 ,C3 ,C4子结构以环状或链状方式组成的 .碳原子与磷原子以交替方式排列的结构数量少、能量高 .Using molecular graphics software, numerous models of C nP- 4 (n=1～7) have been designed. Geometry optimization and calculation on vibrational frequency were carried out by means of the B3LYP density functional method. After comparing the total energies of the isomers, it was found that the ground state structures of CP- 4 and C 2P- 4 are planar ring ones. The most stable structures of C nP- 4 (n=3, 5, 7) are straight carbon chains connected a P 3C ring at one end and a phosphorus atom at the other. The ground state structures of C nP- 4 (n=4, 6) are not planar with straight carbon chains with a P 3 ring connected at one end and a phosphorus atom at the other. Other than a number of individual isomers, the structures with carbon and phosphorus atoms connected alternately are less and unstable. Most of the stable models are with C 2, C 3 and C 4 units in the form of ring or chain connected to different phosphorus units.

关 键 词：碳/磷二元团簇 密度泛函 能量 几何构型 振动频率 

分 类 号：O641[理学—物理化学]