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- W2029607836 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." @default.
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- W2029607836 date "2010-03-01" @default.
- W2029607836 modified "2023-10-14" @default.
- W2029607836 title "Effect of vacancy defects on electronic properties and activation of sphalerite (110) surface by first-principles" @default.
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- W2029607836 doi "https://doi.org/10.1016/s1003-6326(09)60169-2" @default.
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