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- W2000875545 abstract "A set of density-functional calculations for clean and O-covered Al(111) are presented. At low O coverages the potential energy surface (PES) of chemisorbed O is investigated. The PES indicates large barriers (0.8 eV) against O diffusion and a large corrugation of the equilibrium O height over the Al(111) while only a moderate energy gain (5 eV per atom) is found upon ${mathrm{O}}_{2}$ dissociation over the surface. The possible existence of ``hot'' O adatoms after ${mathrm{O}}_{2}$ dissociation is discussed on the basis of the presented PES and existing dynamical simulations on model potentials. At high O coverages an attractive O-O interaction is identified together with an enhancement in the dipole moment induced per O atom. Finally, Tersoff-Hamann-type scanning tunneling microscopy (STM) topographs are derived based on the calculated one-electron wave functions and spectra. For the clean Al(111) a theoretical STM height corrugation compatible with the experimentally observed one is obtained if the tunneling conductance is assumed dominated by contributions from orbitals of atomic p character centered on the tip. For the O-covered Al(111) the theoretical topographs agree well with the observed ones." @default.
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- W2000875545 date "1995-11-15" @default.
- W2000875545 modified "2023-09-23" @default.
- W2000875545 title "Electronic structure, total energies, and STM images of clean and oxygen-covered Al(111)" @default.
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- W2000875545 doi "https://doi.org/10.1103/physrevb.52.14954" @default.
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