论文部分内容阅读
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 variety of Ge_11 atomic cluster models were designed using molecular graphics software. The geometric configuration and vibrational frequency were calculated by B3LYP density functional theory. The total energy of 14 isomers was compared and a new ground state configuration was obtained. Most of germanium atomic cluster atoms to three, four, five and six coordinate bond. In the Ge11 atomic cluster, the double-angle anti-quadrangular prism has low configuration energy and is an important structural unit for designing the initial model of the germanium atomic cluster. The configuration energy evolved from a triangular prism is centered. Belt structure and co-edge configuration with high coordination atoms, the total energy is higher, is unstable structure.