Cluster geometries from density functional calculations – prospects and limitations

被引：0
|
作者：
R.O. Jones
机构：
[1] Institut für Festkörperforschung,
[2] Forschungszentrum Jülich,undefined
[3] D-52425 Jülich,undefined
[4] Germany,undefined
来源：
The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics | 1999年 / 9卷
关键词：
PACS: 36.40.-c Atomic and molecular clusters – 61.46.+w Clusters, nanoparticles, and nanocrystalline materials;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The use of density functional methods to calculate the structures and energies of clusters of atoms is discussed. Applications to phosphorus and sulphur show that unexpected structures occur even in small clusters. Calculations of many isomers of carbon clusters from C4 to C32 (n even) show striking results, with periodic patterns in several structural classes. Gradient corrections are significant, but regular within a given cluster type. Some strengths and limitations of the approach are discussed.
引用
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页码：81 / 84
页数：3
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