Interaction among C28 clusters and diamond (001) surfaces

In this paper, the dynamic behavior of one and two C28 chemisorptions on diamond (001)-(2×1) surfaces was investigated by means of molecular dynamics (MD) simulation. The interaction potential between the atoms employed was the semi-empirical many-body Brenner potential. First, we studied the interaction between one C28 molecule and the surface. The energy range, in which C28 has the highest sticking probability without breaking up, was found to be 25–40 eV. In order to simulate the fabrication process of cluster-assembled materials, we designed the process so that one C28 cluster was already chemisorbed on the diamond surface and then the second C28 cluster impacted on it within a certain distance where two clusters interact with each other. The interaction between clusters was found to hinder the incident cluster from being chemisorbed onto the diamond surface. The chemisorption configurations of incident clusters were found to be sensitive to the anisotropic structure of the surface. With the incident energy window, after chemisorption the C28 clusters retained their cage structure which agrees with experimental results.