Theoretical studies of structures and stabilities of endohedral fullerenes X0/n+@C32 (X = H, Li, Na, K, Be, Mg, Ca, B, Al, C, Si, N, P, n = 1-3)

Based on the D3C32 fullerene, the equilibrium geometries, electron-c structures, and binding energies of the endohedral fullerenes X0/n+@C-32 (X = H, Li, Na, K, Be, Mg, Ca, B, Al, C, Si, N, P, n = 1-3) have been calculated using the DFT/B3LYP/6-31G(d) method. The results show that the C,, cages are slightly enlarged due to encapsulation, and the sizes of non-neutral molecules are smaller than the corresponding neutral ones. Cages containing Li, Na, and Ca and most of the cations, except Na+ and K+, are energetically favorable. (c) 2006 Wiley Periodicals, Inc.