DENSITY-FUNCTIONAL THEORY OF THE STRUCTURE OF BIMETALLIC CLUSTERS

被引：8

作者：

ALONSO, JA

机构：

[1] Departmento de Física Teórica, Universidad de Valladolid, Valladolid

来源：

PHYSICA SCRIPTA | 1994年 / 55卷

关键词：

D O I：

10.1088/0031-8949/1994/T55/031

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Density Functional Theory (DFT) is used to study the structure of bimetallic clusters. Aggregates formed by two or three different alkali elements are first considered and the Kohn-Sham version of DFT is employed to analyse mixing and segregation properties, and their influence on the collective electronic response of the cluster. Then Cu-Ni clusters are chosen as an example of non simple metals. In this case the embedded-atom method, rooted on DFT, is used to study the structure of these clusters.

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页码：177 / 182

页数：6

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