The Mechanism of In and Ge Occurrence in Sphalerite Crystal and the Influence on Properties: A DFT (Density Function Theory) Simulation

摘要

In and Ge can be found in sphalerite crystal which can influence bio-leaching properties of sphalerite significantly. Occurrence states of In and Ge in sphalerite crystal and their influence on sphalerite was calculated by Castep package. The most stable occurrence states are In and Ge substitute for Zn atom in sphalerite crystal. When In and Ge existed in sphalerite crystal, the Density of states (DOS) of sphalerite crystal moved to left, meaning a reducibility structure than pure sphalerite. It can explain why In and Ge bearing sphalerite is easier to leach by bacteria than the pure sphalerite.