含砷黄铁矿晶体结构及性质的密度泛函理论研究  

Density Functional Theory Study on Crystal Structure and Properties of Arsenicbearing Pyrite

作　　者：付民生 陈林雄 黎彩云 许江 柴栋 李玉琼 FU Minsheng;CHEN Linxiong;LI Caiyun;XU Jiang;CHAI Dong;LI Yuqiong(School of Resources,Environment and Materials,Guangxi University,Nanning 530004,China)

机构地区：[1]广西大学资源环境与材料学院,广西南宁530004

出　　处：《矿产保护与利用》2022年第5期112-118,共7页Conservation and Utilization of Mineral Resources

基　　金：广西壮族自治区大学生创新训练计划自治区级基金项目(S202110593347)。

摘　　要：通过密度泛函理论(DFT)平面波赝势方法研究了砷(As)在黄铁矿(FeS_(2))中的赋存机制及其对晶体结构和性质的影响。研究结果表明,As元素以取代S原子的方式形成含砷黄铁矿,As元素的掺入会降低带隙,黄铁矿晶格参数略微增大;在含砷黄铁矿中As原子带正电,As元素的掺入会影响周围原子的电荷分布以及原子间成键共价性的强弱;S、Fe原子得到电子,形成的As-S键共价性比S-S键强,而As-Fe键为反键。通过态密度分析发现,As 4p轨道与S 3p轨道及Fe 3d轨道发生了相互作用。The occurrence mechanism of arsenic(As)impurity in pyrite(FeS_(2))and its effect on the crystal structure and properties of pyrite were calculated by density functional theory(DFT)plane-wave pseudopotential method.The results showed that arsenic bearing pyrite was formed by As substitution for S.The incorporation of As would reduce the band gap and slightly increaseed the lattice parameters of pyrite.In arsenic bearing pyrite,As atom was positively charged.In addition,the incorporation of As element would affect the charge distribution of surrounding atoms and the strength of bond covalency between atoms.S and Fe atoms obtained electrons,and the covalency of As—S bond was stronger than that of S—S bond,while the As—Fe bond was anti-bonding.Through the density of states(DOS)analysis,It was found that As 4p orbital interacted with S 3p orbital and Fe 3d orbital.

关 键 词：含砷黄铁矿 密度泛函理论 晶体结构 电子结构 

分 类 号：TD91[矿业工程—选矿]