Probing the electronic structure and chemical bonding of gold oxides and sulfides in AuOn(-) and AuSn(-) (n = 1, 2).

摘要: The Au-O and Au-S interactions are essential in nanogold catalysis nanotechnology, for which mono-gold oxide sulfide clusters serve as the simplest molecular models. We report a combined photoelectron spectroscopy ab initio study on AuO- AuO2- their valent isoelectronic AuS- AuS2- species to probe electronic structure elucidate chemical bonding. Vibrationally-resolved spectra were obtained at different photon energies, providing wealth of information each species. Similar observed linear OAuO- SAuS- A bent isomer was also Au(S2)- spectra, whereas similar Au(O2)- complex not case AuO2-. High-level calculations conducted aid spectral assignments provide insight into bonding AuX- AuX2- molecules. Excellent agreement is achieved between calculated excitations spectra. Configuration spin-orbit couplings shown be important necessary achieve good theory experiment. Strong covalent found both XAuX- with multiple characters. While bemore » low-lying significant binding energy, unbound consistent experimental observation. latter understood context size-dependent reactivity Aun- O2.« less