G. Yuan, X. Song, C. Li, J. Wang, H. Mimura
Ocean University of China, China
pp. 72 - 75
Keywords: graphene, density functional theory, adsorption
In this presentation, the effects of the Cl adatom on Na-decorated graphene are studied using first principles density functional theory. The adsorption energy, geometric structure, charge density difference, and density of states are calculated under the generalized gradient approximation when the Na adatom alone, the Cl adatom alone, and Na/Cl simultaneous adsorption on a graphene. The Na adatom and graphene form an ionic bond. Although the Cl adatom and graphene mainly form an ionic bond, weaker covalent bond also form between the Cl adatom and the big π bond of graphene. For simultaneous adsorption of Na and Cl on opposite sides of graphene, graphene transfers the 3s valence of the Na adatom to the Cl adatom, significantly increasing the adsorption energy of the Na adatom, stabilizing the adsorption system, and improving the cation ambient of the Na adatom.