6533b871fe1ef96bd12d0e9f
RESEARCH PRODUCT
Ab initio simulations of silver film adhesion on α-Al2O3 (0 0 0 1) and MgO (1 0 0) surfaces
Eugene HeifetsMaria AlfredssonEugene A. KotominKersti HermanssonYuri F. ZhukovskiiYuri F. Zhukovskiisubject
Nuclear and High Energy PhysicsChemistryBinding energyAb initioCorundumElectronic structureengineering.materialCrystallographyAdsorptionLattice constantAtomengineeringAtomic physicsInstrumentationElectronic densitydescription
The atomic and electronic structure of the Ag/MgO (1 0 0) and Ag/alpha-Al2O3(0 0 0 1) interfaces are calculated by means of the ab initio Hartree-Fock approach combined with a supercell model. The electronic density distribution and the interface binding energy/equilibrium distance for both interfaces are analyzed. For a complete (1:1) surface coverage of the MgO surface the energetically most favorable adsorption position for the Ag atom is above the O atom. For the Ag/alpha-Al2O3 interface the preferable adsorption positions for the Ag atom are over centers of either large equilateral oxygen triangles (in Al-substituted sites of Al-terminated corundum surface) or isosceles oxygen triangles (over O atoms of a first internal oxygen layer) in O-terminated corundum. This interface is less stable than Ag/MgO (1 O 0), due to a large mismatch between lattice constants of Ag (1 1 1) and alpha-Al2O3 (O O O 1) surfaces as well as the instability of Ag atoms on the Al-terminated corundum surface. (C) 1998 Elsevier Science B.V. All rights reserved.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1998-05-01 | Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms |