GEOMETRIC AND ELECTRONIC-STRUCTURE OF CLUSTERS

被引：41

作者：

SEIFERT, G ^{[1
]}

JONES, RO ^{[1
]}

机构：

[1] FORSCHUNGSZENTRUM JULICH,INST FESTKORPERFORSCH,W-5170 JULICH,GERMANY

来源：

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS | 1991年 / 20卷 / 1-4期

关键词：

D O I：

10.1007/BF01543942

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The interplay between electronic and geometric structure is investigated for covalently bonded phosphorus clusters. We use a modification of the molecular dynamics/density functional (MD/DF) method of Car and Parrinello, describing the electronic structure by a simplified linear combination of atomic orbitals (LCAO) approach. The results show clearly the tendency of phosphorus to threefold coordination, and substantial variations in bond angles lead to a large variety of isomers.

引用

页码：77 / 80

页数：4

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