investigation of pyrite surface state by DFT and AFM

XIAN Yong-jun(先永骏)^{1, 2}, NIE Qi(聂琪)³, WEN Shu-ming(文书明)^{1, 2}, LIU Jian(刘建)^{1, 2}, DENG Jiu-shuai(邓久帅)^{1, 2}

(1. Faculty of Land Resource Engineering, Kunming University of Science and Technology, Kunming 650093, China;
2. State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization
(Kunming University of Science and Technology), Kunming 650093, China;
3. Faculty of Mining Engineering, Kunming Metallurgy College, Kunming 650033, China)

Abstract:The surface states of pyrite (FeS₂) were theoretically investigated using first principle calculation based on the density functional theory (DFT). The results indicate that both the (200) and (311) surfaces of pyrite undergo significant surface atom relaxation after geometry optimization, which results in a considerable distortion of the surface region. In the normal direction, i.e., perpendicular to the surface, S atoms in the first surface layer move outward from the bulk, while Fe atoms move toward the bulk, forming an S-rich surface. The surface relaxation processes are driven by electrostatic interaction, which is evidenced by a relative decrease in the surface energy after surface relaxation. Such a relaxation process is visually interpreted through the qualitative analysis of molecular mechanics. Atomic force microscopy (AFM) analysis reveals that only sulfur atom is visible on the pyrite surface. This result is consistent with the DFT data. Such S-rich surface has important influence on the flotation properties of pyrite.

Key words:pyrite; density functional theory (DFT); surface energy; surface relaxation; S-rich surface