Binding properties of a nitrogen atom onto an anionic golden fullerene Au16-

Abstract

Using density functional theory, we examine a nitrogen-doped anionic golden cage (NAu − 16 ). For the exohedral adsorption that is more stable than the endohedral doping, the bridge and hollow sites have larger binding energies than the atop sites by ∼1 eV. When the N atom is adsorbed on the cage, electrons are transferred from Au − 16 to the N atom. The transition between the exohedral and endohedral adsorption may occur thermally through a bridge site. In the infrared active vibrational spectra, exohedral doping causes greater intensities at higher frequencies than endohedral doping.