Reactivity of Carbon Molecular Clusters from a Hückel-Type Model.

The chemical reactivity of molecular clusters, mainly from the same atom type, is analyzed by using the Fukui function. The Fukui function at each atomic site is estimated from a Hückel-like approach, based on the variational principle for this reactivity index, where we go beyond the connectivity matrix and introduce a bond-distance dependence in the off-diagonal terms. This approach includes the full set of molecular orbitals with different weights and provides the correct reactivity pattern of the nanoparticle C360.