Theoretical investigation on isomer formation probability and free energy of small C clusters

Abstract: Molecular dynamics simulations and free energy calculations were employed to investigate the evolution, formation probability, detailed balance and isomerization rate of small C cluster isomers at 2500 K. For C10, the isomer formation probability predicted by free energy is in good agreement with molecular dynamics simulation. However, for C20, C30 and C36, the formation probability predicted by free energy is not in agreement with molecular dynamics and the detailed balance does not hold, indicating that the molecule system is in non-equilibrium. Such result may be attributed to the transformation barriers between cage, bowl and sheet isomers.