硫化铜矿物电子结构的第一性原理研究  

First-principle theory on electronic structure of copper sulfides

作　　者：陈建华[1] 王进明[2] 龙贤灏[1] 郭进[3] 

机构地区：[1]广西大学资源与冶金学院,广西南宁530004 [2]中南大学资源加工与生物工程学院,湖南长沙410083 [3]广西大学物理科学与工程技术学院,广西南宁530004

出　　处：《中南大学学报（自然科学版）》2011年第12期3612-3617,共6页Journal of Central South University:Science and Technology

基　　金：国家自然科学基金资助项目(50864001)

摘　　要：基于密度泛函理论的平面波赝势方法,计算黄铜矿、辉铜矿、铜蓝、斑铜矿的电子结构性质,并讨论硫化铜矿物电子结构与其可浮性之间的关系。利用费米能级讨论不同硫化铜矿物参与化学反应的活性位置及其与黄药作用生成不同产物的原因。计算结果表明:黄铜矿禁带宽度为0.99 eV,属于直接带隙p型半导体,而辉铜矿、铜蓝、斑铜矿则为导体。前线轨道计算结果能够很好地解释4种硫化铜矿物氧化性差异。为进一步认清硫化铜矿物可浮性的差异及硫化铜矿物新药剂开发提供理论参考。Using the DFT plane-wave pseudopotentials program,the electronic structures of chalcopyrite,chalcocite,covellite and bornite were calculated,and the relationship between electronic structure and flotation property was discussed.Different active positions of copper sulfide in chemical reactions and the reason for different reaction products on copper sulfide surface with xanthate were explored through Fermi level.The results show that chalcopyrite is a direct band-gap p-type semiconductor with band gap of 0.99 eV,while chalcocite,covellite and bornite are all conductor.On the basis of frontier orbital theory,the oxidation differences of four copper sulfides can be well explained.The research results provide new theory reference for ascertaining flotation properties of copper sulfide and screening copper sulfide flotation reagent.

关 键 词：硫化铜 第一性原理 前线轨道 浮选 

分 类 号：TD923[矿业工程—选矿]