A COMPARATIVE THEORETICAL-STUDY OF STABLE GEOMETRIES AND ENERGETIC PROPERTIES OF SMALL SILVER CLUSTERS

被引：63

作者：

SANTAMARIA, R

KAPLAN, IG

NOVARO, O

机构：

[1] Instituto de Física, UNAM, 01000 Mexico DF

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 218卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(94)00010-7

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The systematic quantum-mechanical investigation of the stable geometries and some energetic characteristics of neutral silver clusters up to the hexamer is performed by the all-electron spin density approach with non-local corrections included. We compare these results with experimental data and with previous calculations on anionic silver clusters. We find that for the hexamer the ground-state geometry of the neutral cluster differs from the geometry of the anionic. For the neutral silver clusters Ag(n) the transition from a 2D conformation to a 3D occurs at n > 6. The size effects for the atomic fragmentation energy yield opposite alternations for neutral and anionic clusters.

引用

页码：395 / 400

页数：6

共 41 条

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AKEBY H, 1990, J PHYS CHEM-US, V94, P5471

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