Ab initio study of MoS2 and Li adsorbed on the (100) face of MoS2
Abstract
Periodic
Hartree–Fock methods were used to calculate the geometric and electronic properties of 2H-MoS2
, 1T-MoS2, the (100) surface of MoS2 and Li adsorbed thereon. For the calculations, the structures were
generated by an extension of unit cells to the respective bulk structures (1T- and 2H-MoS2) or by cutting sections,
each consisting of six or eight layers of sulfur and molybdenum, from a crystal ((100) surface
of MoS2 with and without adsorbed Li). Structural optimization was performed with a post Hartree–Fock
DFT correlation correction. The calculated structures of 2H-MoS2 and 1T-MoS2
are in good agreement with