(1. 廣西大學(xué) 化學(xué)化工學(xué)院，南寧 530004；
2. 廣西大學(xué) 資源與冶金學(xué)院，南寧 530004；
3. 廣西大學(xué) 物理科學(xué)與工程技術(shù)學(xué)院，南寧 530004)
摘 要: 采用密度泛函理論(DFT)平面波贗勢(shì)方法計(jì)算理想黃鐵礦(100)表面的結(jié)構(gòu)弛豫、原子的Mulliken布居以及電子結(jié)構(gòu)，并解釋黃鐵礦體相中電荷分布異常的原因。從浮選角度分析表面結(jié)構(gòu)和性質(zhì)對(duì)黃鐵礦浮選行為的影響。結(jié)果表明：黃鐵礦(100)表面弛豫較小，表面Fe-S相互作用相對(duì)于體相增強(qiáng)；表面5配位的鐵原子具有較高的活性；表面層鐵硫原子的能隙降低；表面層的導(dǎo)電性強(qiáng)于體相的，表面的電化學(xué)活性增強(qiáng)。
關(guān)鍵字: 黃鐵礦表面；密度泛函理論計(jì)算；Mulliken布居；電子結(jié)構(gòu)；浮選
pyrite (100) with implications for flotation
（1. School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China;
2. School of Resources and Metallurgy, Guangxi University, Nanning 530004, China;
3. School of Physics Science and Engineering, Guangxi University, Nanning 530004, China）
Abstract:The structural relaxation, atomic Mulliken populations and electronic structures of ideal pyrite (100) surface were calculated using density functional theory (DFT) method of plane-wave pseudopotential method. The reason for the charge unconventionality in bulk pyrite was explained. Moreover, the effects of structures and properties of surface on pyrite flotation behavior were analyzed from a flotation point of view. The calculated results show that the relaxation of pyrite (100) surface is relatively small, and the Fe-S interaction increases at the surface compared to that in the bulk. The calculated electronic structure results suggest that the surface 5-coordinated Fe atom has high activity. The energy gap of surface Fe and S atoms decreases, suggesting higher conductivity, as well as higher electrochemical activity, of the surface layer than the bulk.
Key words: pyrite surface; density functional theory calculation; Mulliken populations; electronic structures; flotation
