中國有色金屬學報(英文版)
Transactions of Nonferrous Metals Society of China
| Vol. 20 No. 3 March 2010 |
（1. College of Resources and Metallurgy, Guangxi University, Nanning 530004, China;
2. College of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China）
Abstract: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.
Key words: sphalerite; vacancy defect; Density Functional Theory calculations; copper activation
