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 C70 cluster that appeared in the simulation was traced back to study the dynamics and structure of Cn 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.