Electronic-structure total-energy investigations of the metal-ceramic interface system Ag/CdO(001) show that the preferred adsorption site for Ag is above the O site of the clean CdO(001) surface. The calculated equilibrium interlayer separation between the Ag overlayer and the CdO interface layer is 4.32 a.u. and the binding energy is 0.63 eV/atom. The charge transfer between Ag and the CdO substrate is small (0.02 electrons/atom) and the range of the interface effect on the CdO(001) surface is limited to the interface layer. The interfacial hybridization between the Ag and the O atoms makes a significant contribution to the binding of the Ag/CdO(001) interface.
ASJC Scopus subject areas
- Condensed Matter Physics