Data from: Calculation on surface energy and electronic properties of CoS2

Density functional theory was employed to investigate the (111), (200),
(210), (211), and (220) surfaces of CoS2. The surface energy were
calculated with a sulfur environment using first-principles based
thermodynamics. It is founded that surfaces with metal atoms at their
outermost layer are predicted to have higher energy. The stoichiometric
(220) surface terminated by two layer of sulfur atoms is the most stable
under the sulfur-rich condition, while the nonstoichiometric (211) surface
terminated by a layer of Co atoms has the lower energy under the
decreasingly sulfur-poor environment. A spin-polarized bands were
calculated on the stoichiometric surfaces. The electric structure results
showed that there may be some active sites on (200) since it has high
Fermi energy and its front valence electrons are active. There was an
energy gap between the stoichiometric (220) and (211), which have low
Fermi energy, indicating that the electronic structures were dynamically
stable. These two stoichiometric (200) and (210) surfaces are predicted to
be noticeably spin-polarized. The results of BFDH method was adopted to
predict crystal growth habit. It showed that the important crystal planes
for the CoS2 crystal growth were (111) and (200) planes, and the
macroscopic morphology of CoS2 crystal may be spherical, cubic,
octahedral, prismatic or plate-shaped, which have been verified by
experiments.