标题
作者
作者:Huang, X (Huang, Xiang)[1,2,3 ]; Tian, RY (Tian, Ren-Yu)[1 ]; Yang, XB (Yang, Xiao-Bao)[1 ]; Zhao, YJ (Zhao, Yu-Jun)[1,2 ]
期刊信息
摘要
The adsorption of various combinations of three polar molecules (NH3, H2O, and HF) on Si/Ge(100) surface is studied by first-principles calculations. On a given pre-adsorbed substrate, the H-bonding and dative bonding always show a synergistic effect, together with the electrostatic attraction, dominating the adsorption and dissociation of polar molecules on Si/Ge(100). Both H2O and HF are found to be energetically favored to cluster with the pre-adsorbed H2O molecule on Si/Ge(100) surface. Catalyzed by H2O, the dissociation barriers of H2O on Ge(100) decrease from similar to 0.7 to similar to 0.4 eV, in comparison with the nearly an order of magnitude reduction on Si(100). Furthermore, H2O molecule dissociates spontaneously on Si(100) and the barriers are lowered to similar to 0.2 eV on Ge(100) when catalyzed by HF, providing an efficient approach for dissociation of H2O on Si(100) and Ge(100) surfaces. (C) 2016 Elsevier B.V. All rights reserved.
关键词
作者关键词:Hydrogen bond; Si(100); Ge(100); Polar molecule; First-principles calculation
作者信息
通讯作者地址:Zhao, YJ (通讯作者)
 | South China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China. |
地址:
电子邮件地址:zhaoyj@scut.edu.cn
出版商
类别分类
研究方向:Chemistry; Physics
Web of Science 类别:Chemistry, Physical; Physics, Condensed Matter