Structural and electronic properties of Li_n, B_n, N_n and O_n (n=۱-۴) clustering on graphene: Density functional theory calculations with dispersive forces correction.

We have performed density functional theory calculations to study the adsorption of Li, B, N, and O clusters on graphene to clarify the interaction of these atoms with a graphene sheet. The stable structure, the adsorption energy, and the density of states (DOS) of atom-graphene systems are calculated. The obtained results of the structural, adsorption and interaction energies show that light atoms on graphene show physisorption/chemisorption mechanisms with and without clusteringoccurrence. More interestingly, the formation of diatomic molecules is noticed. For example, Li atoms prefer to be physisorbed where as B atoms prefer the clustering configuration on the graphene sheet. For N and O atoms, the results show that the formation of molecules on a graphene sheet is preferred. The densities of states calculations have been performed to study the electronic properties of the studied systems. The results show that electronic structures are affected by the increasing concentration and the nature of adsorbed light atoms.

Keywords:

Adsorption , Cluster , Physical Properties , Van de Waals , DFT