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Elsevier, Surface Science, 23(600), p. 5074-5079

DOI: 10.1016/j.susc.2006.08.031

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Structure and dynamics of the missing-row reconstruction on O/Cu(001) and O/Ag(001)

Journal article published in 2006 by N. Bonini, A. Kokalj ORCID, A. Dal Corso, S. de Gironcoli, S. Baroni ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

The geometry and the vibrational properties of (22×2) missing row reconstructed O/Cu(001) and O/Ag(001) surfaces are investigated by means of density functional theory and density functional perturbation theory, using the local density and the generalized-gradient approximations. Our results predict very similar structural and vibrational properties for the two reconstructed surfaces. In the case of copper our calculations reproduce quite accurately the experimental results, while for the missing row reconstructed O/Ag(001) surface the agreement between theory and experiment is less satisfactory.