紫金山黄铁矿是金的主要载体矿物之一，基于第一性原理和前线轨道理论计算，探讨 Cu 对紫金山黄铁矿的电子性质和氧化性的影响。结果表明：Cu 进入黄铁矿晶体结构中，对其晶胞参数影响不大，但使黄铁矿的导带上能带不断变宽，向高能量方向延伸。 Fe 和 S 原子获得电子能力减弱，出现 S-Fe 和 S-Cu 的共价键性减弱，S-S 的共价键性增强，对黄铁矿的浮选性能产生影响。在黄铁矿的氧化过程中，矿石含铜越高，越容易被氧化，且 S、Fe 和 Cu 都参与和氧气的作用，其中 S 原子与氧气作用最大（最易被氧化）。%The effect of Cu in the crystal structure of pyrite from Zijinshan gold-copper deposit on the electron property and activity was investigated using first principle calculation and frontier orbital theory.The results reveal that Cu substitution hardly affects the cell parameters of pyrite,but causes energy band widening and shifting into high energy area.The ability of receiving electron of Fe and S atoms reduces with Cu content increase.It causes the S-Fe and S-Cu bonds to lengthen,but to the S-S bonds shorten.As a result,the floatability of pyrite with Cu will be influenced.Pyrite are easier to be oxidized with increasing Cu content during the oxidation process.From a micro-structural perspective,all atoms of pyrite involve the reaction with oxygen,especially S atom(meaning that S atom is most easily oxidized).
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