Site-specific polarizabilities as predictors of favorable adsorption sites on Nan clusters

► Site-specific polarizabilities indicate differences in the response to external electric fields at sites on the surface of an atomic cluster. ► Molecular adsorption energies for adsorption of H2O and NH3 on Nan are found to be correlated to the values of site-specific polarizabilities; the strongest adsorption occurs at sites with the largest site-specific polarizabilities. ► The correlation does not appear to extend to cases involving strong chemisorption of molecules onto clusters, such as the binding of O2 on Nan.