中文摘要：

闪锌矿(110 ) 的电子性质与 Zn 空缺和 S 空缺出现被使用密度功能的理论计算，并且空缺的效果在闪锌矿的铜激活上背叛被调查。计算结果显示表面状态发生在 Zn 空缺闪锌矿的乐队差距，它从在表面的第一层轨道的 S 3p 的贡献。处于出现在费密水平和售票员乐队的底部附近的表面状态的 S 空缺结果的存在，它是 S 3p 和 Zn 4s 创作了轨道分别地。Zn 空缺闪锌矿的表面结构由于由 Cu 原子的 Zn 空缺的职业是比 S 空缺表面更稳定的；因此，为 Zn 空缺的 Cu 的替换反应比 Cu 的替换容易因为有 S 空缺的 Zn 原子出现。

英文摘要：

The electronic properties of sphalerite（110） surface with Zn-vacancy and S-vacancy were calculated by using density-functional theory,and the effects of vacancy defect on the copper activation of sphalerite were investigated.The calculated results indicate that surface state occurs in the band gap of Zn-vacancy sphalerite,which is from the contribution of S 3p orbital at the first layer of the surface.The presence of S-vacancy results in surface state appearing near the Fermi level and the bottom of conductor band,which are composed of S 3p and Zn 4s orbital,respectively.The surface structure of Zn-vacancy sphalerite is more stable than S-vacancy surface due to the occupation of Zn-vacancy by Cu atoms;hence,the substitution reaction of Cu for Zn vacancy is easier than the substitution of Cu for Zn atoms with S-vacancy surface.