Metallic clusters on an ionic surface

被引：15

作者：

Hakkinen, H

Manninen, M

机构：

[1] Department of Physics, University of Jyväskylä, FIN-40351 Jyväskylä

来源：

EUROPHYSICS LETTERS | 1996年 / 34卷 / 03期

关键词：

D O I：

10.1209/epl/i1996-00435-1

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A total-energy method based on ab initio pseudopotentials and Kohn-Sham formulation of the density functional theory is used to study the geometry and the electronic structure of small sodium clusters up to Na-8 deposited on an ionic NaCl(001) surface. The surface induces very small changes to the structure of the adsorbed cluster as compared to the free cluster: due to the large gap which separates the single-electron states associated with the cluster from those belonging to the substrate. The binding energy of the cluster to the surface has local maxima for Na-2 and Na-6. The characteristics of the surface diffusion of a single sodium adatom are predicted.

引用

页码：177 / 182

页数：6

共 17 条

[1]

Ashcroft N.W., 1976, Solid state physics Holt, Rinehart and Winston, Vfirst

[2]

BARNETT R, UNPUB, P77206

[3] BORN-OPPENHEIMER MOLECULAR-DYNAMICS SIMULATIONS OF FINITE SYSTEMS - STRUCTURE AND DYNAMICS OF (H2O)2 [J].