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

► We examine the structural and electronic characteristics of an anionic golden cage with a nitrogen adatom. ► The triangular and bridge sites are preferred for exohedral nitrogen adsorption. ► To obtain the activation energy barriers, the minimum-energy transition paths are searched. ► For the infrared spectra, the exohedral doping causes larger intensities than the endohedral doping at higher frequencies.