Structure and stability of Al-doped small Na clusters:: NanAl (n=1,10)

被引：30

作者：

Dhavale, A ^{[1
]}

Shah, V ^{[1
]}

Kanhere, DG ^{[1
]}

机构：

[1] Univ Poona, Dept Phys, Pune 411007, Maharashtra, India

来源：

PHYSICAL REVIEW A | 1998年 / 57卷 / 06期

关键词：

D O I：

10.1103/PhysRevA.57.4522

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

We have investigated the ground-state geometries of aluminum-doped sodium clusters NanAl (n=1,10) using an ab initio molecular-dynamics method. It is seen that a single Al impurity atom affects significantly the geometries of small Na-n (n less than or equal to 6) clusters, whereas the effect is less pronounced for large clusters. Our results show an early appearance of nonplanar ground-state geometries and it is observed that for n greater than or equal to 6 the Al atom gets trapped inside the Na cage. The stability of these clusters has been examined from the systematic analysis of energetics. This indicates Na5Al and Na7Al having 8 and 10 valence electrons to be the stable clusters.

引用

页码：4522 / 4527

页数：6

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