A theoretical study of the energetics of insertion of dicarbon (C2) and vinylidene into methane CH bonds

The insertion of dicarbon (C2) and vinylidene into methane CH bonds was studied using ab initio molecular orbital theory. The reactions are simple models for thin film diamond growth in which C2 is the principal growth species. The results of this study suggest that reaction of C2 with a diamond surface should be favorable energetically with small activation barriers.