Theoretical investigation on isomer formation probability and free energy of small C clusters*
Lin Zheng-Zhe
       
(a) Upper: the PE of C30 isomers sampled during the MD simulation, lower: the PE of C30 isomers sampled during the MD simulation starting from the isomer of the lowest PE. In both panels the lowest PE is set to be 0. (b) The isomers of C30: a represent the one of the lowest PE and b – g refer to the 6 most probable isomers, with corresponding PE and symbols of molecular point group for symmetric structures marked. (c) The relative formation probabilities of a – g from the MD simulations (black column), and corresponding theoretical values from the free energy calculation (white column).