Ab-initio calculations of small CdxSy and ZnxSy (x,y≤6) clusters

被引：13

作者：

Gurin, VS ^{[1
]}

机构：

[1] Belarusian State Univ, Physicochem Res Inst, Minsk 220080, BELARUS

来源：

SOLID STATE COMMUNICATIONS | 1998年 / 108卷 / 06期

关键词：

D O I：

10.1016/S0038-1098(98)00367-6

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

A few small clusters of the general content CdxSy and ZnxSy are calculated by ab initio RHF MO LCAO method in the all-electron bases. CdS-based clusters reveal the electronic structure which can be considered as semiconducting CdS with big quantum size effect. Properties of the clusters obtained from the calculations (effective charges, energy level, binding energy, equilibrium geometries) are rather different for CdS- and ZnS-based clusters. (C) 1998 Elsevier Science Ltd. All rights reserved.

引用

页码：389 / 392

页数：4

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