Simulation was used to describe the initial thermal movement of two Li atoms during the simulation time range of 10ps in the hydrogen-terminated cluster model, C150H30, at the molecular mechanics level. The formation of Li2 atom pairs was identified in the central area of the cluster model, as the result of structural optimization. At 4 to 10K, accompanied by rotational and stretching vibrational motions, it went around the central area of the cluster model. The diffusion process of the atom pair was simulated dynamically for the first time here. Decomposition of the atom pair occurred at 50K and produced two Li atoms which came and went independently from the center to the edge of the cluster model; crossing the C-C bonds orthogonally.

Molecular Dynamics Simulation on Diffusion of Lithium Atom Pair in C150H30 Cluster Model for Glassy Carbon at Very Low Temperatures. Shimizu, A., Tachikawa, H.: Electrochimica Acta, 2003, 48[12], 1727-33