Formation of stable fullerenelike GanAsn clusters (6≤ n≤ 9):: Gradient-corrected density-functional theory and a genetic global optimization approach

被引：47

作者：

Zhao, Jijun ^{[1
]}

Xie, Rui-Hua

Zhou, Xiaolan

Chen, Xiaoshuang

Lu, Wei

机构：

[1] Dalian Univ Technol, State Key Lab Mat Modificat Laser Electron & Ion, Dalian 116024, Peoples R China

[2] Dalian Univ Technol, Coll Adv Sci & Technol, Dalian 116024, Peoples R China

[3] Hubei Univ, Dept Phys, Wuhan 430062, Peoples R China

[4] Hubei Univ, Key Lab Ferroelect Mat & Devices Hubei Prov, Wuhan 430062, Peoples R China

[5] Emory Univ, Cherry L Emerson Ctr Sci Comp, Atlanta, GA 30322 USA

[6] Emory Univ, Dept Chem, Atlanta, GA 30322 USA

[7] Chinese Acad Sci, Shanghai Inst Tech Phys, Natl Lab Infrared Phys, Shanghai 224502, Peoples R China

来源：

PHYSICAL REVIEW B | 2006年 / 74卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.74.035319

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Based on gradient-corrected density-functional theory and genetic global optimization approach that directly searches for the configuration of greatest stability, we are able to find particularly stable structures for binary gallium arsenide clusters. We report a formation of fullerenelike GanAsn clusters with 6 <= n <= 9 due to the enhanced ionic characteristics of the Ga-As bonding. The IR and optical spectra of the GanAsn clusters are calculated, which are useful and important to distinguish the isomer structures and to examine the predicted trend of structural transitions by experiments.

引用

页数：5

共 36 条

[1] III-V SEMICONDUCTOR MICROCLUSTERS - STRUCTURES, STABILITY, AND MELTING [J].