Adsorption properties of a nitrogen atom on the anionic golden fullerene Au${}_{16}^{-}$

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.

5 figures, 6 pages, major revision done

References in corpus (1)

• Phonons and related properties of extended systems from density-functional perturbation theory