A molecular-dynamics simulation study of diffusion of a single model carbonic chain on a graphite (001) surface.
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].
Yang
Hua
H
Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, 130023, Changchun, PR China.
Lu
Zhong-Yuan
ZY
Li
Ze-Sheng
ZS
Sun
Chia-Chung
CC
D002244:Carbon / Q000737:chemistry*; D003198:Computer Simulation; D004058:Diffusion; D006108:Graphite / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation
D002244:Carbon; D006108:Graphite