Theoretical investigation on isomer formation probability and free energy of small C clusters*
Lin Zheng-Zhe
       
(a) The PE of C20 isomers sampled during the MD simulation, in which the lowest PE is set to be 0. (b) The 7 C20 isomers of the lowest PE (denoted as 1–7) from the MD simulations and the fullerene (denoted as cage) of C20, with corresponding PE and symbols of molecular point group for symmetric structures marked. (c) The relative formation probability of the 16 C20 isomers of the lowest PE (denoted as 1–16) from the MD simulations (black column), and the corresponding theoretical values from the free energy calculation (white column). (d) The potential energy profile of the reaction path from isomer 6 to b via an intermediate state a , with corresponding isomer structure shown. (e) The potential energy profile of the reaction path from isomers 1 to 3 via an intermediate state 2, with corresponding isomer structure shown.