Structure and Stability of Endohedral X@C₆₀F, X@C₆₀F₂ (X = N, H), and (H@C₆₀)₂

Abstract

The structure and stability of endohedral X@C₆₀F_<i>n</i> (X = N, H; <i>n</i> = 1, 2) and (H@C₆₀)₂ are computed at the B3LYP level of density functional theory. The most stable N@C₆₀F has one endo N−C bond, while N@C₆₀F₂ favors nitrogen atom at the cage center. Both H@C₆₀F and H@C₆₀F₂ favor isomers with one endo C−H bond. The most stable dimer structure, (H@C₆₀)₂, has one intercage C−C bond and two endo C−H bonds, and is stable below 650 K, but dissociates above 650 K.