title: A molecular-dynamics simulation study of diffusion of a single model carbonic chain on a graphite (001) surface.
abstract: Molecular-dynamics simulations have been used to study the diffusion of a short single model carbonic chain on the graphite (001) surface. The calculated diffusion coefficient (D) first increases, then decreases with increasing chain length (N). This abnormal behavior is similar to polymer lateral diffusion at the solid-liquid interface. Furthermore, we have studied the relation between the mean-square gyration radius and N. [Figure: see text].
authors.affiliation: Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, 130023, Changchun, PR China.
authors.forename: Hua
authors.initials: H
authors.lastname: Yang
authors.forename: Zhong-Yuan
authors.initials: ZY
authors.lastname: Lu
authors.forename: Ze-Sheng
authors.initials: ZS
authors.lastname: Li
authors.forename: Chia-Chung
authors.initials: CC
authors.lastname: Sun
mesh_terms: D002244:Carbon / Q000737:chemistry*; D003198:Computer Simulation; D004058:Diffusion; D006108:Graphite / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation
chemical_list: D002244:Carbon; D006108:Graphite