| Cu（111）-c（2×2）-Cl吸附结构第一性原理研究 |
| |
| 引用本文： | 赵新新,宓一鸣,陈戍,陶向明,谭明秋.Cu（111）-c（2×2）-Cl吸附结构第一性原理研究[J].上海工程技术大学学报,2008,22(2):99-103. |
| |
| 作者姓名： | 赵新新 宓一鸣 陈戍 陶向明 谭明秋 |
| |
| 作者单位： | 1. 上海工程技术大学,基础教学学院,上海201620
2. 浙江大学物理系,杭州,310027 |
| |
| 基金项目： | 上海市高校选拔培养优秀青年教师科研项目 |
| |
| 摘 要： | 密度泛函理论（DFT）总能计算研究了1／2ML覆盖度下氯原子在Cu（111）表面的吸附结构。计算结果表明：在Cu（111）-c（2×2）-Cl吸附结构中两个不同的Cl原子分别吸附于Cu（111）表面的fcc谷位和hcp谷位，每个氯原子的平均吸附能为2．631eV，氯原子的平均吸附高度ZCl-Cu。为0．209nm。Cu（111）-c（2×2）-Cl表面的功函数为5．778eV。
|
| 关 键 词： | 密度泛函理论 吸附表面 吸附能 功函数 |
First Principle Study on Adsorption Structure of Chlorine on Cu(111)Surface |
| |
| ZHAO Xinxin,MI Yiming,CHEN Shu,TAO Xiangming,TAN Mingqiu.First Principle Study on Adsorption Structure of Chlorine on Cu(111)Surface[J].Journal of Shanghai University of Engineering Science,2008,22(2):99-103. |
| |
| Authors: | ZHAO Xinxin MI Yiming CHEN Shu TAO Xiangming TAN Mingqiu |
| |
| Affiliation: | ZHAO Xinxin, MI Yiming, CHEN Shu, TAO Xiangming, TAN Mingqiu(1. College of Fundamental Studies, Shanghai University of Science Engineering, Shanghai 201620, China; 2. Department of Physics, Zhejiang University, Hangzhou 310027, China) |
| |
| Abstract: | The first principles calculations were performed on the adsorption structures and adsorption properties of chlorine on Cu（111） surface at the 1/2 ML coverage. Two different chlorine atoms adsorb on the fcc and hcp hollow of Cu（111） surface respectively. The average adsorption energy is 2. 631 eV and the average adsorption height of chlorine atoms is 0. 209 nm. The work function of Cu（111 ）- c（2× 2）- Cl surface was estimated to be 5. 778 eV. |
| |
| Keywords: | density functional theory （DFT） adsorbed surface adsorption energy work function |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
|
