A molecular dynamics simulation of the fullerene formation process

A molecular dynamics simulation starting from 500 isolated carbon atoms resulted in several closed caged structures under suitable temperature control. A caged C-70 cluster that appeared in the simulation was traced back to study the dynamics and structure of C-n precursors: simple chain and ring for n < 20, tangled poly-cyclic structure for 20 < n < 30, and random caged structure for n > 30. Furthermore, it was found that the final caged structure was obtained when the control temperature was roughly in the range from 2500 to 3000 K, and a graphitic flat structure resulted in lower control temperatures. (C) 1998 Elsevier Science B.V.