Endohedral complex of fullerene C60 with tetrahedrane, C4H4@C60

B3LYP/6-31G(d) hybrid HF/DFT calculations were carried out to determine the structural and electronic properties of the endohedral complex Of C-60 With tetrahedrane C4H4 It was demonstrated that C4H4 was seated in the center of the C-60 cage and existed in a molecular form inside the fullerene. The formation of this complex was endothermic with inclusion energy of 141.05 kcal/mol. C4H4 endohedral doping slightly perturbed the molecular orbitals of C-60. The calculated HOMO-LUMO gaps, the electron affinity (EA) and the ionizational potential (IP) indicated that C4H4@C-60 seemed to be more kinetically reactive than C-60. The IR active modes and harmonic vibrational frequencies of C4H4@C-60 were also discussed. (C) 2008 Published by Elsevier Inc.