Hybridizations of fullerenes: their relations with properties and applications in computation Original Research Article

In fullerenes, each carbon atom has 4 hybrids: 3 σ-orbits and 1 π-orbit. Using their orthogonality and presuming that the orientations of two bonding σ-orbits are along the line of the two adjacent atoms, we calculated the hybridization parameters of the 4 hybrids of each atom in C28, C60 and C70. Then we discussed their relations with geometries, especially the corresponding bond lengths, electron distribution and other properties. Further, within the σ-π separatable approach, we combined the hybridization scheme with the tight-binding (TB) model developed by Xu et al., by which the computation was greatly reduced, and got the configuration, electronic structure and spring constants etc. of the bond. In addition, by hybridization and the σ-π separatable approach, we applied the carbon TB model to the non-all-carbon systems.