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| 硫化铜矿物电子结构的第一性原理研究 | |
| 引用本文： | 陈建华,王进明,龙贤灏,郭进.硫化铜矿物电子结构的第一性原理研究[J].中南大学学报(自然科学版),2011,42(12). |
| 作者姓名： | 陈建华 王进明 龙贤灏 郭进 |
| 作者单位： | 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 |
| 基金项目： | 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. |
| 关 键 词： | 硫化铜 第一性原理 前线轨道 浮选 |
First-principle theory on electronic structure of copper sulfides |
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| CHEN Jian-hua , WANG Jin-ming , LONG Xian-hao , GUO-Jin.First-principle theory on electronic structure of copper sulfides[J].Journal of Central South University:Science and Technology,2011,42(12). | |
| Authors: | CHEN Jian-hua WANG Jin-ming LONG Xian-hao GUO-Jin |
| Institution: | CHEN Jian-hua1,WANG Jin-ming2,LONG Xian-hao1,GUO-Jin3 (1.College of Resources and Metallurgy,Guangxi University,Nanning 53004,China,2.School of Minerals Processing and Bioengineering,Central South University,Changsha 410083,3.College of Physical Science and Technology,China) |
| Abstract: | 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.... |
| Keywords: | copper sulfides first-principle theory frontier orbit flotation |
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