Adsorption of carbon adatoms to graphene and its nanoribbons

Abstract

This paper investigates the adsorption of carbon adatoms on graphene and its nanoribbons using first-principles plane wave calculations within density functional theory. The stability at high carbon adatom coverage, migration, and cluster formation of carbon atoms are analyzed. Carbon adatoms give rise to important changes in electronic and magnetic properties even at low coverage. While bare graphene is nonmagnetic semimetal, it is metallized and acquires magnetic moment upon coverage of carbon adatoms. Calculated magnetic moments vary depending on the coverage of adatoms even for large adatom-adatom distances. Electronic and magnetic properties of hydrogen passivated armchair and zigzag nanoribbons show strong dependence on the adsorption site. We also predict a new type of carbon impurity defect in graphene, which has a small formation energy. Interactions between distant carbon adatoms imply a long ranged interaction.