화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.103, No.3, 396-401, 1999
Possibility of the existence of non-carbon fullerenes: Ab initio HF and DFT/B3LYP studies of the IV main group fullerene-like species
A comprehensive investigation of the equilibrium geometries, cohesive energies, and electronic properties of the IV main group fullerene-like compounds C-60, Si-60, Ge-60, Sn-60, and Pb-60, has been performed by ab initio molecular modeling at the HF/Lan11DZ and B3LYP/Lan11DZ levels. In addition, the effect of the basis set on the structure sind properties of Csa and Siso has been examined at the STO-3G, Lan11DZ, and 6-31G(d) levels. Our calculations confirmed the possibility of the existence of these species. It was found that the values of the relative bond alternation, cohesive energy, HOMO-LUMO Sap, and the ionization potential of the molecules decrease monotonically in going down the IVth group from C-60 to Pb-60. The obtained data for Ge-60 is rather similar to the one for Si-60, and also the molecular parameters for Sn-60 are close to the appropriate values bath for Si-60 and Ge-60.