标题
作者
作者:Deng, XL (Deng, Xiao-Lin)[1 ]; Zhao, YJ (Zhao, Yu-Jun)[1,2 ]; Wang, YT (Wang, Ya-Ting)[1 ]; Liao, JH (Liao, Ji-Hai)[1 ]; Yang, XB (Yang, Xiao-Bao)[1,2 ]
期刊信息
摘要
Based on ab initio molecular dynamic simulations, we have theoretically investigated the structural stabilities and electronic properties of X22H28 (X=C, Si, and Ge) nanocrystals, as a function of temperature with consideration of vibrational entropy effects. To compare the relative stabilities of X22H28 isomers, the vibration free energies are obtained according to the calculated phonon spectrum, where the typical modes are shown to be dominant to the structural stabilities. In addition, there is a significant gap reduction as the temperature increases from 0 K to 300 K, where the decrements are 0.2 /0.5 /0.6eV for C/Si/Ge nanocrystals, respectively. The dependence of energy gap on the variance of bond length is also analyzed according to the corresponding atomic attributions to the HOMO and LUMO levels. (C) 2016 Author(s).
关键词
KeyWords Plus:GENERALIZED GRADIENT APPROXIMATION; GERMANIUM NANOCRYSTALS; HIGHER DIAMONDOIDS; BAND-GAPS; DEPENDENCE; SILICON; PHOTOLUMINESCENCE
作者信息
通讯作者地址:Yang, XB (通讯作者)
 | South China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China. |
| South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, 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:Science & Technology - Other Topics; Materials Science; Physics
Web of Science 类别:Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied