Charging effects on the vibrational properties of Au and Au2 on MgO(100)

Vibrational spectra of charge-neutral and charged Au and Au₂ on MgO(100) were investigated using ab-initio density functional perturbation theory. The calculated vibrational spectra showed vibrational features associated with the charge states of Au and Au₂ on MgO(100). Further analyses of surface in-plane and normal phonon modes of Au and Au₂ on MgO(100) were performed to extract vibrational features involving the Au modes. These features provide important information for experimentally explaining the charge states of Au and Au₂ on MgO(100).