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

TL;DR

This study uses density functional theory to analyze how nitrogen atoms adsorb on anionic gold fullerenes, revealing stable adsorption sites, electron transfer, and vibrational spectral differences.

Contribution

It provides new insights into the preferred adsorption sites and vibrational properties of nitrogen on Au$_{16}^{-}$, highlighting the stability of exohedral over endohedral doping.

Findings

Exohedral adsorption is more stable than endohedral doping.

Bridge and hollow sites have higher binding energies (~1 eV) than atop sites.

Infrared spectra show greater intensities at higher frequencies for exohedral doping.

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.