AB-INITIO STUDY OF NANFN AND NANFN-1 CLUSTERS - ATYPICAL STRUCTURES

被引：15

作者：

GIRAUDGIRARD, J

MAYNAU, D

机构：

[1] Laboratoire de Physique Quantique, Universite Paul Sabatier, Toulouse Cedex, F-31062, 118, Route de Narbonne

来源：

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS | 1994年 / 32卷 / 03期

关键词：

D O I：

10.1007/BF01437155

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：

Alkali halide clusters NanFn have most frequently cuboid structures and NanFn-1 clusters are derived from NanFn by removing a F- centre. An excess electron localises on the site of the removed F- ion. In this paper, other kind of clusters are studied at the SCF level: i) The non-cubic structures. ii) The cubic NanFn-1 for which the excess electron has no defined site. Due to very large size of these species (at least 27 atoms!) some equivalent fictive linear and planar geometries are studied.

引用

页码：249 / 255

页数：7

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