title: Tight-binding calculation studies of vacancy and adatom defects in graphene.
abstract: Computational studies of complex defects in graphene usually need to deal with a larger number of atoms than the current first-principles methods can handle. Here, we show that a recently developed three-center tight-binding potential for carbon is very efficient for large scale atomistic simulations and can accurately describe the structures and energies of various defects in graphene. Using the three-center tight-binding potential, we have systematically studied the stable structures and formation energies of vacancy and embedded-atom defects of various sizes up to four vacancies and four embedded atoms in graphene. Our calculations reveal low-energy defect structures and provide a more comprehensive understanding of the structures and stability of defects in graphene.
authors.affiliation: International Joint Research Laboratory of Nano-Micro Architecture Chemistry and Institute of Theoretical Chemistry, Jilin University, Changchun, Jilin 130023, People's Republic of China. Ames Laboratory-U.S. DOE and Department of Physics and Astronomy, Iowa State University, Ames, IA 50011, USA.
authors.forename: Wei
authors.initials: W
authors.lastname: Zhang
authors.forename: Wen-Cai
authors.initials: WC
authors.lastname: Lu
authors.forename: Hong-Xing
authors.initials: HX
authors.lastname: Zhang
authors.forename: K M
authors.initials: KM
authors.lastname: Ho
authors.forename: C Z
authors.initials: CZ
authors.lastname: Wang