Crossover between ionic-covalent bonding and pure ionic bonding in magnesium oxide clusters

被引：38

作者：

Calvo, F ^{[1
]}

机构：

[1] Univ Toulouse 3, Phys Quant Lab, IRSAMC, F-31062 Toulouse, France

来源：

PHYSICAL REVIEW B | 2003年 / 67卷 / 16期

关键词：

D O I：

10.1103/PhysRevB.67.161403

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

An empirical potential with fluctuating charges is proposed for modeling (MgO)(n) clusters in both the molecular (small n) and the bulk (n-->infinity) regimes. Vectorial polarization forces are explicitly taken into account in the self-consistent determination of charges. Our model predicts cuboid cluster structures, in agreement with previous experimental and theoretical results. The effective charge transferred between magnesium and oxygen smoothly increases from one to two, with an estimated crossover size above 300 MgO molecules.

引用

页数：4

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