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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
【摘要】 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.
【Abstract】 The geometrical structures and electronic properties of Ge n B（n=12—19）clusters have been studied using first principles with generalized gradient approximation.The results show that Ge n B（n=12—19）clusters have large energy gap.The lowest energy structures of Ge n B（n=12—19）clusters have two different element,such as Ge9 and Ge 10,cluster configuration.There are two different models capable of forming Ge nB clusters,which are the cluster with B atom concaved in Ge n,and the cluster in which B substitutes Ge n+1.17 is the magic number of Ge n B（n=12—19）clusters.
【Key words】 Ge_ nB clusters； lowest energy structures； electronic properties；
- 【文献出处】 物理学报 ,Acta Physica Sinica , 编辑部邮箱 ,2007年08期
- 【分类号】O561.2
- 【被引频次】7
- 【下载频次】179