Theoretical investigation on isomer formation probability and free energy of small C clusters*
Lin Zheng-Zhe
       
(a) The PE of C36 isomers sampled during the MD simulation. (b) Isomers 1–8 represent the 8 most probable isomers, with corresponding PE and symbols of molecular point group for symmetric structures marked. (c) The relative formation probabilities of isomers 1–8 from the MD simulations (black column), and corresponding theoretical values from the free energy calculation (white column).