6533b7d0fe1ef96bd1259b88
RESEARCH PRODUCT
A First-Principles Study of the Ag/a-Al2O3(0001) Interface
Björn HerschendPatrick W. M. JacobsKersti HermanssonEugene A. KotominYu. F. Zhukovskiisubject
Hartree-Fock methodAg adsorptionAb initiochemistry.chemical_elementCorundumSubstrate (electronics)engineering.materialCatalysislcsh:ChemistryInorganic ChemistryAdsorptionPhysisorptionAl- and Oterminated (0001) surfacesAluminiumComputational chemistryelectron correlation correctionsPhysical and Theoretical Chemistrylcsh:QH301-705.5Molecular BiologySpectroscopyab initioOrganic ChemistryGeneral MedicineComputer Science Applicationsmetal/oxide interfaceCrystallographylcsh:Biology (General)lcsh:QD1-999chemistryChemisorptionengineeringStoichiometrya-Al2O3 (corundum)description
Ab initio simulations of the Ag/a-Al2O3(0001) interface have been performed for periodic slab models. We have considered Al- and O-terminated corundum surfaces, low and high substrate coverages by silver, as well as the two preferred Ag adsorption sites. The two different terminations give rise to qualitatively different results: silver physisorption on the Al-terminated substrate and chemisorption on O-terminated one. The latter could be treated as a possible model for the defective Al-terminated substrate, where the outermost aluminium ions are removed (completely or partly). This makes O-terminated surface highly reactive towards a deposited metal, in order to restore initial corundum stoichiometry.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2001-11-13 | International Journal of Molecular Sciences |