Stable cubic metal-semiconductor alloy clusters:: X4Y4 (X=Cu,Ag,Au,Ti; Y=C,Si)

被引：22

作者：

Li, SF ^{[1
]}

Xue, XL

Jia, Y

Zhao, GF

Zhang, MF

Gong, XG

机构：

[1] Zhengzhou Univ, Sch Phys & Engn, Zhengzhou 450052, Peoples R China

[2] Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China

[3] Fudan Univ, Surface Phys Lab, Shanghai 200433, Peoples R China

[4] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China

来源：

PHYSICAL REVIEW B | 2006年 / 73卷 / 16期

关键词：

D O I：

10.1103/PhysRevB.73.165401

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Ab initio calculations have been performed on the electronic structures for some semiconductor-metal alloy clusters AunSim (n,m=1-4), upon which very stable cubiclike clusters X4Y4 (X=Cu,Ag,Au,Ti; Y=C,Si) have been found. The calculations show that relativistic effect as well as the ionic bonds may together play the key role in the cubic structures. The large highest occupied lowest unoccupied molecular orbital gaps (0.8-2.24 eV) make them attractive for optoelectronic applications and the perfect cubic structures make some of them desirable for cluster-assembled materials, such as one-dimensional nanotubes.

引用

页数：5

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