Cu(111)-c(2×2)-Cl吸附结构第一性原理研究

First Principle Study on Adsorption Structure of Chlorine on Cu(111) Surface

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2.631 eV,氯原子的平均吸附高度ZCl-Cu为0.209 nm。Cu(111)-c(2×2)-Cl表面的功函数为5.778 eV。

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.