Variations in the properties of ceramic nano-clusters

被引：15

作者：

Grimes, RW ^{[1
]}

机构：

[1] Imperial Coll, Dept Mat, London SW7 2BP, England

来源：

PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES | 1999年 / 79卷 / 03期

关键词：

D O I：

10.1080/014186399257212

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A quantum mechanical technique based on the local density approximation has been used to predict the geometries, energetics and electronic structures of small clusters consisting of one to four pairs of atoms, (MX)(n), n = 1-4. The materials modelled were NaF, NaCl, NaBr, MgO, AlN and SiC. Convergence, as a function of cluster size, towards values for the respective bulk materials is discussed in detail. The way in which a hole is accommodated in (MX) and (MX)(2) clusters varies widely from material to material.

引用

页码：407 / 424

页数：18

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