第一性原理对Ge_n B(n=12—19)团簇的最低能量结构及其电子性质的研究

First principles study of lowest energy structures and electronic properties of Ge_n B(n=12—19) clusters

利用第一性原理在广义梯度近似下,研究了GenB(n=12—19)团簇的结构和电子性质.结果表明:GenB(n=12—19)团簇具有较大的能隙;这些团簇的最低能量结构包含有Ge9或Ge10结构单元;B原子嵌套在Gen团簇中和B原子替代Gen+1团簇的Ge原子是构成GenB团簇的两种主要生长模式;n=17是团簇的幻数.

The geometrical structures and electronic properties of GenB （ n = 12-19） clusters have been studied using first principles with generalized gradient approximation. The results show that GenB （n = 12-19） clusters have large energy gap. The lowest energy structures of GenB （ n = 12-19） clusters have two different element, such as Ge9 and Gel0, cluster configuration. There are two different models capable of forming GenB clusters, which are the cluster with B atom concaved in Gen, and the cluster in which B substitutes Gen＋1 . 17 is the mágic number of GenB （ n = 12--19） clusters.