Density functional study for structure and electronic properties of FeS2 (100)
(School of Resource Processing and Bioengineering,
Central South University, Changsha 410083, China)
Central South University, Changsha 410083, China)
Abstract: The electronic properties of FeS2 (100) surface were studied by using a density-functional theory(DFT) method. The very stable (100) surface does not give any significant geometric relaxation and can be regarded as a simple termination of the bulk structure along a plane of cleaved Fe-S bonds. The electronic structure of FeS2 (100) surface is characterized by surface states in its forbidden zone. The highest occupied and the lowest unoccupied states localize at surface Fe sites. Fe sites are energetically favored over S2 sites for redox interaction with electron donor or acceptor species on (100) surface.
Key words: density functional theory(DFT); surface energy; electronic structure of surface; native surface state; FeS2