标题
作者
作者:Xu, SG (Xu, Shao-Gang)[1 ]; Zhao, YJ (Zhao, Yu-Jun)[1,2 ]; Liao, JH (Liao, Ji-Hai)[1 ]; Yang, XB (Yang, Xiao-Bao)[1,2 ]
期刊信息
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文献类型:Article
摘要
The unique electronic property induced diversified structure of boron (B) cluster has attracted much interest from experimentalists and theorists. B30-40 were reported to be planar fragments of triangular lattice with proper concentrations of vacancies recently. Here, we have performed high-throughput screening for possible B clusters through the first-principles calculations, including various shapes and distributions of vacancies. As a result, we have determined the structures of B-n clusters with n = 30-51 and found a stable planar cluster of B-49 with a double-hexagon vacancy. Considering the 8-electron rule and the electron delocalization, a concise model for the distribution of the 2c-2e and 3c-2e bonds has been proposed to explain the stability of B planar clusters, as well as the reported B cages. (C) 2015 AIP Publishing LLC.
关键词
KeyWords Plus:GENERALIZED GRADIENT APPROXIMATION; ALPHA-RHOMBOHEDRAL BORON; AB-INITIO; 2-DIMENSIONAL BORON; BARE BORON; NANOTUBES; CARBON; QUASIPLANAR; MOLECULES; FULLERENE
作者信息
通讯作者地址:Xu, SG (通讯作者)
 | S China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China. |
地址:
电子邮件地址:scxbyang@scut.edu.cn
出版商
类别分类
研究方向:Chemistry; Physics
Web of Science 类别:Chemistry, Physical; Physics, Atomic, Molecular & Chemical