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中国物理学会期刊

第一性原理对GenB(n=12—19)团簇的最低能量结构及其电子性质的研究

CSTR: 32037.14.aps.56.4477

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

CSTR: 32037.14.aps.56.4477
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  • 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Gen

     

    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 Ge10, 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 magic number of GenB (n=12—19) clusters.

     

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