Theoretical Studies on Structures and Properties of Endohedral Fullerenes Complexes: XHn@C32(X=F, O, N, C; n=1—4)

Theoretical studies on structures and properties of endohedral fullerene complexes formed by encapsulating small molecules of HF, H2O, NH3, and CH4 in a C32 fullerene cage, were carried out by ab initio method. Current calculations reveal that these processes to encase them in fullerene are energetically unfavorable because of the small cavity size of C32. The red shift in the F-H stretching frequency indicates the potential existence of hydrogen bonding between the HF molecule and the carbon cage.