The geometry and the vibrational properties of (2 root 2 x root 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.

Structure and dynamics of the missing-row reconstruction on O/Cu(001) and O/Ag(001) / Bonini, N.; Kokalj, A.; Dal Corso, A.; de Gironcoli, S.; Baroni, S.. - In: SURFACE SCIENCE. - ISSN 0039-6028. - 600:23(2006), pp. 5074-5079. [10.1016/j.susc.2006.08.031]

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

Bonini, N.;Kokalj, A.;Dal Corso, A.;de Gironcoli, S.;Baroni, S.
2006-01-01

Abstract

The geometry and the vibrational properties of (2 root 2 x root 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.
2006
600
23
5074
5079
http://dx.doi.org/10.1016/j.susc.2006.08.031
Bonini, N.; Kokalj, A.; Dal Corso, A.; de Gironcoli, S.; Baroni, S.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/12833
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