Calculation on surface energy and electronic properties of CoS₂.

ABSTRACT: Density functional theory was employed to investigate the (111), (200), (210), (211) and (220) surfaces of CoS₂. The surface energies were calculated with a sulfur environment using first-principle-based thermodynamics. It is founded that surfaces with metal atoms at their outermost layer have higher energy. The stoichiometric (220) surface terminated by two layer of sulfur atoms is most stable under the sulfur-rich condition, while the non-stoichiometric (211) surface terminated by a layer of Co atoms has the lower energy under the sulfur-poor environment. The electric structure results show that the front valence electrons of (200) surface are active, indicating that there may be some active sites on this face. There is an energy gap between the stoichiometric (220) and (211),

SUBMITTER: Zhu YL 

PROVIDER: S-EPMC7428281 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature