基于密度泛函理论研究Co、Ni、As 掺杂载金黄铁矿的电子结构和稳定性.

Co, Ni and As doped pyrite crystals have different physical properties that affect their gold-bearing properties and oxidation behavior. In this paper, CASTEP software based on density functional theory was used to investigate the electronic structures of Co, Ni and As doped gold-bearing pyrites and to analyze their stabilities accordingly. Combining the semiconductor type and energy analysis, the order of stability of gold-bearing pyrites with different crystal defects is Fe32S63AsAu< Fe32S64Au< Fe31S64CoAu< Fe31S64NiAu, i.e. As-substituted gold-bearing pyrite is more susceptible to oxidation during oxidation pretreatment. This study can further explain the oxidation pretreatment pattern of gold-bearing pyrites with crystal defects in micro-dipping gold ores. [ABSTRACT FROM AUTHOR]