关键词: 锂辉石 , （110）面 , 密度泛函理论 , 第一性原理计算, 电子结构, 表面特性, 基因矿物

Abstract:  The CASTEP module of Material Studio software was used to analyze the population，band structure and density of state of spodumene. The results showed that spodumene was an insulator. The most likely positive active site was Al，and the most possible negative active site was O. The relaxation，population，density of state and electron density difference of the optimized spodumene（110）surface were analyzed. The results showed that the surface energy of the surface was 0.342 9 J/m2，and the atoms on it was relaxed most obviously in the Y-axis direction，followed by the X-axis direction，and the Z-axis direction was relatively weak. The population analysis of the spodumene surface showed that the surface atomic valence electron configuration，population and bond length of the optimized spodumene（110）surface were changed. The results of density of state analysis indicated that the six O on the spodumene（110）surface showed different activities. The density of state of spodumene（110）surface near Fermi energy level was mainly attributed to p orbit of O，and the contribution of different O was in an order of O1> O2 >O3 ≈O6 >O5 >O4. Therefore，O1 is the most active atom on the surface of spodumene，followed by O2. The electron density difference figure also revealed that electron deficiency sites and multi-electron sites on the spodumene surface were alternative. However，the degree of gain and loss of electrons was different. Thus，the atoms showed different chemical activities. Based on the gene of spodumene，it could predict that the collectors contain —COOH，—CONHOH or —OSO2H groups，which could react with Al sites on spodumene surface，could be adsorbed on spodumene surface. However，the collecting capacity might be weak. It could also predict that the cationic collectors like amine and metal ions like Ca2+ could be adsorbed on spodumene surface. The amine collectors might show good flotation behavior. The metal ions might show high activation ability.

Key words: Spodumene, Spodumene（110）surface, Density functional theory, First principle calculation, Electronic structure, Surface features, Mineral gene