Theoretical investigation on isomer formation probability and free energy of small C clusters*
Lin Zheng-Zhe
       
(a) The PE of C10 isomers sampled during the MD simulation, in which the lowest PE is set to be 0. (b) The four C10 isomers of the lowest PE, with corresponding PEs and symbols of the molecular point group marked. (c) The relative formation probabilities of the isomers 1, 2, 3, 4 in panel (b) from the MD simulations and free energy calculations.