Vibrational properties and diffusion of hydrogen on graphene

摘要: Hydrogen and deuterium chemisorption on a single layer of graphene has been studied by path-integral molecular-dynamics simulations. Finite-temperature properties these point defects were analyzed in the range from 200 to 1500 K using tight-binding potential fitted density-functional calculations. On one hand, vibrational adatoms are at their equilibrium positions linked C atoms. The vibrations display an appreciable anharmonicity, as derived comparison between kinetic energies, well energy for hydrogen deuterium. other adatom motion quantum transition-state theory. At room temperature, effects found enhance diffusivity sheet factor 20.