中文摘要：

运用广义梯度密度泛函理论的PW91方法结合周期平板模型，在DNP基组下研究了氧分子和氧原子在CuCl（111）表面上的吸附．对氧分子在CuCl（111）表面吸附的相关计算和比较发现，覆盖度为0．25单层时的吸附构型为稳定的吸附构型，氧分子倾斜地吸附在CuCl（111）表面的顶位时比较稳定，吸附后O2分子的伸缩振动频率与自由O2分子相比发生了红移．态密度和Mulliken电荷布居分析结果表明，整个吸附体系发生了由Cu原子向O2分子的电荷转移．氧原子在CuCl（111）表面吸附的计算结果表明，氧原子倾向于以穴位（hollow）吸附在CuCl（111）表面，通过Mulliken电荷布居和态密度分析对氧原子在CuCl表面的吸附行为作了进一步探讨．

英文摘要：

The adsorption of O2 molecules and O atoms on the CuCl（111） surface was studied using first-principle calculations based on the density functional theory with the generalized gradient approximation developed by Perdew and Wang （PW91）. Adsorption models under different coverages of the CuCI（111） surface were considered. The adsorption over various adsorption sites （top-V, hollow-V, bridge-V, Cl-V, top-P, hollow-P, bridge-P, and Cl-P sites） was selected for calculation. The optimized results indicated that the adsorption was very stable when the coverage was set to 0.25 monolayer. The O2 molecule was inclined to adsorb aslant on the CuCl（111 ） surface, and the O-O stretching vibrational frequencies were significantly red-shifted. The results of the Mulliken population analysis and the density of states indicated that the charges transferred from Cu to oxygen. The O atom was likely to adsorb at the hollow site of the CuCl（111） surface. The Mulliken population analysis and the density of states were calculated to explain the computed results.