Structure, potential energy surfaces and electronic states of graphene- and multigraphene-based 2D extended complex nanocomposites

Avramov, P.; Sakai, Seiji; Kuzubov, A. A.*; Entani, Shiro; Matsumoto, Yoshihiro; Naramoto, Hiroshi*

The atomic and electronic structure and potential energy surfaces of 2D extended graphene- and multilayer graphene-based nanocomposites were studied using sophisticated ab initio Long-Corrected DFT (LC-DFT) technique. It was found that LC-DFT scheme coupled with periodic boundary conditions (PBC) allows one to calculate atomic structure of weakly bound multilayer graphenes and graphite with high accuracy. Using PBC and cluster approximations the potential energy surfaces (PES) of migration on and penetration through the carbon lattice of a set of adatoms (carbon, oxygen, nickel) were studied and a number of special points on PESes were found. It was found that LC-DFT scheme predicts the potential energy barriers of adatom migration on graphene surface with high accuracy.