Density functional calculations were performed to examine the first stacking-step through a circumscribe/stacking procedure for the fullerene growth mechanism. According to our previous studies of small fullerene growth by AMI method, three different stacking routes Of C-6 are considered. Basing on the analysis of the deformation energies and free energies, it is found that C6 stacks with C-12 ring is the most feasible path, compared to the other two routes, i.e., C-6 stacks with C-13 and C-14. (C) 2004 Elsevier B.V. All rights reserved.