Theoretical study of the dynamics of atomic hydrogen adsorbed on graphene multilayers
Theoretical study of the dynamics of atomic hydrogen adsorbed on graphene multilayers
We present a theoretical study of the dynamics of H atoms adsorbed on graphene bilayers with Bernal stacking. First, through extensive density functional theory calculations, including van der Waals interactions, we obtain the activation barriers involved in the desorption and migration processes of a single H atom. These barriers, along …