标题
作者
作者:Wang, YT (Wang, Ya-Ting)[1 ]; Zhao, YJ (Zhao, Yu-Jun)[1,2 ]; Yang, XB (Yang, Xiao-Bao)[1,2 ]
期刊信息
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文献类型:Article
摘要
The novel properties of nanomaterials are attributed to their variety of structures, while it is a central task to determine the stable configurations under different environment conditions. Exemplified with the hydrogenated cubic silicon carbide nanocrystals (H-SiCNCs), we propose an efficient approach to determine the stable H-SiCNCs by the convex analysis with the possible candidates pre-screened by the Wang-Landau method and a bond energy model, followed by the property analysis from first-principles. We find that the configurations of H-SiCNCs are dominated by the hydrogen and carbon chemical potentials according to the phase diagram, and there are structural transitions with the increasing size from tetrahedron, hexahedron, to octahedron. The energy gaps of tetrahedral H-SiCNCs are larger than that of octahedral ones at similar sizes, and in hexagonal ones there is a charge separation for the highest occupied molecular orbitals and lowest unoccupied molecular orbitals.
关键词
作者关键词:Wang-Landau method; convex analysis; phase diagram; first-principles calculations
作者信息
通讯作者地址:Yang, XB (通讯作者)
 | S China Univ Technol, Dept Phys, Guangzhou 510640, Peoples R China. |
| S China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Peoples R China. |
地址:
| [ 1 ] S China Univ Technol, Dept Phys, Guangzhou 510640, Peoples R China |
| [ 2 ] S China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Peoples R China |
电子邮件地址:scxbyang@scut.edu.cn
出版商
类别分类
研究方向:Physics
Web of Science 类别:Physics, Applied