原子团簇Ge11同分异体的密度泛函研究

用分子图形软件设计出多种Ge_11原子团簇模型,使用B3LYP密度泛函方法进行几何构型优化和振动频率计算,比较了14种同分异构体的总能量,得到了新的基态构型。锗原子团簇的大部分原子以三、四、五和六配位成键。在Ge11原子团簇中,双角反四棱柱衍生出来的构型能量较低,它是设计大分子锗原子团簇初始模型的重要结构单元。由三棱柱演变的构型能量居中。带心结构和共边构型带有高配位原子,其总能量较高,是不稳定的结构。

A Density Functional Study for the Isomers of Germanium Clusters Ge11

Fourteen models of germanium clusters Ge11 have been designed by using molecular graphics software, and the geometry optimization and calculation on vibrational frequency been carried out by means of B3LYP density functional method. Most of the germanium atoms can be in three-, four-, five- and six-fold. According to the total energies, the most stable Ge11 isomer has been predicted. The structures derived from bicapped square antiprism in configuration are lower in total energy, while those from triangle prism are less stable. The structures containing center atom or shared edge are higher in total energy and unstable.