First-principles Calculations of H2O Adsorption Reaction on the GaN（0001） Surface

• 作 者: HU Chun-Li CHEN Yong LI Jun-Qi
• 机 构: DepartmentofChemistry
• 出 处: 结构化学
• 发表日期: 2009年2期
• 关键词: H2O GaN(0001)表面 DFT 吸附 化学反应 氮化镓 H2O GaN（0001） surface DFT adsorption reactio
• 基金项目: Supported by the National Natural Science Foundation of China （No. 20673019）

The adsorption and decomposition of H2O on GaN(0001) surface have been explo-red employing density functional theory (DFT). Two distinct adsorption features of H2O on GaN(0001) corresponding to molecular adsorption and H-OH dissociative adsorption are rev