Theoretical Calculations on Amphoteric Adsorptions of the Hydrogenated C（100）-2×1 Surface

• 作者: JIA Gui-Xiao LI Jun-Qian LI Xiao-Guang LI Yi ZHANG Rui-Qin
• 来源期刊: 结构化学
• 学科: 工学
• 关键词: 金刚石表面 吸附物种 计算结果 氢化 密度泛函理论方法 负电子亲和势 小分子 金属表面
• 年，卷（期）: 2012,（7）
• 页码范围: 994-1002
• 页数: 9页
• 分类号: TN304.21|TQ164.8
• 语种: 英文

摘要

In this work we study the adsorptions of some small molecules or group on the hydrogenated C（100）-2×1 surface using density functional theory method. The calculated results show that the ionization potential （IP） of the hydrogenated C（100）-2×1 surfaces after adsorption has amphoteric characteristics. From the weak basic NH3 molecule with small IP and negative electron affinity （EA）, through the neutral H2O molecule, to the weak acid HF molecule and the OH group with large EA and IP, the IP values of the adsorbed diamond surfaces vary from decrease, through invariability, to slight increase for HF and obvious increase for OH. In all adsorption species, only the OH group makes the hydrogenated C（100）-2×1 surface change to the metal from the semiconductor with a wide-band gap, while the others only introduce impurity states into the electronic structures of the hydrogenated C（100）-2×1 surfaces.