Effect of Pt Decoration on the Optical Properties of Pristine and Defective MoS: An Ab-Initio Study.

Using structural relaxation calculations and first-principles molecular dynamics (FPMD), we performed numerical simulations to explore the interaction of a 2D MoS surface and a platinum atom, calculating the optical properties of the resulting material. We explored three initial positions for the interaction of the Pt atom and the pristine MoS surface, plus another position between Pt and the MoS surface with a sulfur vacancy V. The surface absorbed the Pt atom in all cases considered, with absorption energies ranging from -2.

Ab Initio Study of the Interaction of a Graphene Surface Decorated with a Metal-Doped C with Carbon Monoxide, Carbon Dioxide, Methane, and Ozone.

Using DFT simulations, we studied the interaction of a semifullerene C and a defected graphene layer. We obtained the C chemisorbs on the surface. We also found the adsorbed C chemisorbs, Li, Ti, or Pt, on its concave part.

Substantial Variations in the Optical Absorption and Reflectivity of Graphene When the Concentrations of Vacancies and Doping with Fluorine, Nitrogen, and Oxygen Change.

We performed ab initio numerical simulations with the density functional theory to investigate the variations in the band structure, optical absorption, and the reflectivity of vacancy-graphene doped with nitrogen, oxygen, and fluorine for different densities. We considered the density values 0.78%, 1.