Institute of Computational and Theoretical Studies
We propose a possible approach for controlled formation of various 585 (containing pentagonal and octagonal carbon rings) extended line defects (ELDs) by linear adsorption of various kinds of atoms (C, N, B, O) on a graphene substrate, based upon density functional theory and molecular-dynamics (MD) simulations. We find out that the C and N atoms spontaneously transform to 585 ELDs while other elements find specific stable configurations. To confirm the feasibility of forming the ELD from line adsorption, investigation of the critical transformation conditions of the 585 ELD is involved based upon various adsorption models and adsorption densities.
Source Publication Title
Applied Physics Letters
American Institute of Physics
Link to Publisher's Edition
Li, Yu, Rui-Qin Zhang, Zijing Lin, and Michel Andre Van Hove. "Inducing extended line defects in graphene by linear adsorption of C and N atoms." Applied Physics Letters 101.25 (2012): 253105-1-253105-4.