TIGHT-BINDING MOLECULAR-DYNAMICS STUDY OF TRANSITION-METAL CLUSTERS

被引：57

作者：

MENON, M

CONNOLLY, J

LATHIOTAKIS, N

ANDRIOTIS, A

机构：

[1] UNIV KENTUCKY,CTR COMP SCI,LEXINGTON,KY 40506

[2] FDN RES & TECHNOL HELLAS,INST ELECTR STRUCT & LASER,GR-71110 IRAKLION,GREECE

来源：

PHYSICAL REVIEW B | 1994年 / 50卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.50.8903

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

An efficient semiempirical molecular-dynamics technique to treat interactions in transition metals is introduced. The method is based on the tight-binding scheme incorporating d electrons. Optimized geometries are obtained using this scheme for Ni-n clusters for n up to 10. The expected general trends for the various cluster properties are well described by our results. Important qualitative differences from semiconductor clusters are observed. The technique appears to be promising in modeling interactions in alloys containing semiconductor and metal

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页码：8903 / 8906

页数：4

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