Ab initio calculations on (MgO)(n), (CaO)(n), and (NaCl)(n) clusters (n=1-6)

被引：86

作者：

Malliavin, MJ ^{[1
]}

Coudray, C ^{[1
]}

机构：

[1] UNIV PARIS 11, PHYS SOLIDES LAB, F-91405 ORSAY, FRANCE

来源：

JOURNAL OF CHEMICAL PHYSICS | 1997年 / 106卷 / 06期

关键词：

D O I：

10.1063/1.474110

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：

We report preliminary results of ab initio calculations on (NaCl)(n), (MgO)(n), and (CaO)(n) clusters for n=1-6. We determine the isomers and the structure of various neutral clusters. Their relative stabilities are studied by analyzing their binding energies and their dissociation energies. As a particular behavior of (MgO)(n) is observed for n=3 and n=6, the bondings of (MgO)(3), (CaO)(3), and (NaCl)(3) are studied. (C) 1997 American Institute of Physics.

引用

页码：2323 / 2330

页数：8

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