Hydrogen on graphene: Electronic structure, total energy, structural distortions and magnetism from first-principles calculations
Hydrogen on graphene: Electronic structure, total energy, structural distortions and magnetism from first-principles calculations
Density-functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multilayer graphenes are performed. It is found that hydrogen-induced magnetism can survive only at very low concentrations of hydrogen (single-atom regime) whereas hydrogen pairs with optimized structure are usually nonmagnetic. Chemisorption energy as a …