Transactions of Nonferrous Metals Society of China The Chinese Journal of Nonferrous Metals

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中国有色金属学报(英文版)

Transactions of Nonferrous Metals Society of China

Vol. 20    No. 3    March 2010

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Effect of vacancy defects on electronic properties and activation of sphalerite (110) surface by first-principles
CHEN Jian-hua(陈建华)1, CHEN Ye(陈 晔)2, LI Yu-qiong(李玉琼)2

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

ISSN 1004-0609
CN 43-1238/TG
CODEN: ZYJXFK

ISSN 1003-6326
CN 43-1239/TG
CODEN: TNMCEW

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