Electronic structure, total energies, and STM images of clean and oxygen-covered Al(111)

Joachim Jacobsen, Bjørk Hammer, Karsten Wedel Jacobsen, Jens Kehlet Nørskov

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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 Oz dissociation over the surface. The possible existence of ''hot'' O adatoms after 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.
Original languageEnglish
JournalPhysical Review B
Volume52
Issue number20
Pages (from-to)14954-14962
ISSN2469-9950
DOIs
Publication statusPublished - 1995

Bibliographical note

Copyright (1995) American Physical Society.

Keywords

  • ALUMINUM 111
  • METAL-SURFACES
  • CHEMISORPTION
  • AL
  • PHOTOELECTRON-SPECTROSCOPY
  • PHOTOEMISSION
  • SCANNING-TUNNELING-MICROSCOPY
  • OXIDATION
  • CLUSTER-MODEL
  • SITE DETERMINATION

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