Structure and Stability of Endohedral X@C_(60)F, X@C_(60)F2 (X = N, H), and (H@C_(60))2

摘要

The structure and stability of endohedral X@C_(60)F_n (X = N, H; n = 1, 2) and (H@C_(60))2 are computed at the B3LYP level of density functional theory. The most stable N@C_(60)F has one endo N-C bond, while N@C_(60)F2 favors nitrogen atom at the cage center. Both H@C_(6o)F and H@C_(60)F2 favor isomers with one endo C-H bond. The most stable dimer structure, (H@C_(60))2, has one intercage C-C bond and two endo C-H bonds, and is stable below 650 K, but dissociates above 650 K.