EQUILIBRIUM STRUCTURE AND BONDING OF SMALL SILICON CLUSTERS STUDIED USING AN ORBITAL-FREE KINETIC-ENERGY FUNCTIONAL

被引：31

作者：

GOVIND, N ^{[1
]}

MOZOS, JL ^{[1
]}

GUO, H ^{[1
]}

机构：

[1] MCGILL UNIV, DEPT PHYS, MONTREAL, PQ H3A 2T8, CANADA

来源：

PHYSICAL REVIEW B | 1995年 / 51卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.51.7101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We use an orbital-free kinetic-energy functional to study the equilibrium structure and bonding of small Sin clusters up to n=6. The results are compared with those obtained using the tight-binding density-functional scheme, Langevin molecular dynamics, and local-density approximation. Bond lengths and angles are reproduced very well, but values of cohesive energy are less accurate. © 1995 The American Physical Society.

引用

页码：7101 / 7103

页数：3

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