中文摘要：

采用密度泛函理论（DFT）平面波赝势方法计算理想黄铁矿（100）表面的结构弛豫、原子的Mulliken布居以及电子结构,并解释黄铁矿体相中电荷分布异常的原因。从浮选角度分析表面结构和性质对黄铁矿浮选行为的影响。结果表明：黄铁矿（100）表面弛豫较小,表面Fe-S相互作用相对于体相增强;表面5配位的铁原子具有较高的活性;表面层铁硫原子的能隙降低;表面层的导电性强于体相的,表面的电化学活性增强。

英文摘要：

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.