Structure and bonding at metal-ceramic interfaces: Ag/CdO(001)

Fangyi Rao; Ruqian Wu; Arthur J Freeman

doi:10.1103/PhysRevB.51.10052

Structure and bonding at metal-ceramic interfaces: Ag/CdO(001)

Fangyi Rao^*, Ruqian Wu, Arthur J Freeman

^*Corresponding author for this work

Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	10052-10056
Number of pages	5
Journal	Physical Review B
Volume	51
Issue number	15
DOIs	https://doi.org/10.1103/PhysRevB.51.10052
State	Published - Jan 1 1995

ASJC Scopus subject areas

Condensed Matter Physics

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title = "Structure and bonding at metal-ceramic interfaces: Ag/CdO(001)",

abstract = "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.",

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AU - Rao, Fangyi

AU - Wu, Ruqian

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N2 - 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.

AB - 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.

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Structure and bonding at metal-ceramic interfaces: Ag/CdO(001)

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