Theoretical study of the electronic excited states in ultrathin ionic layers supported on metal surfaces: NaCl/Cu(111)

Sergio Díaz-Tendero, Andrey G. Borisov, and Jean-Pierre Gauyacq
Phys. Rev. B 83, 115453 – Published 29 March 2011

Abstract

We present a theoretical study of the electronic excited states in ultrathin ionic layers supported on metal surfaces. We have studied 1, 2, 3, and 4 monolayers of NaCl on a Cu(111) surface. Energies, lifetimes, and associated wave functions of the excited states have been obtained with a joint, model potential–wave packet propagation approach. The excited state with the lowest energy has the character of an image potential state repelled from the surface by the NaCl layer. The next two states present a mixed character of image potential states and NaCl layer states corresponding to the quantization of the conduction band in the finite-size layer. We discuss the role of the layer thickness in decoupling these states from the metal surface and how it affects their lifetime.

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  • Received 13 October 2010

DOI:https://doi.org/10.1103/PhysRevB.83.115453

©2011 American Physical Society

Authors & Affiliations

Sergio Díaz-Tendero1,*, Andrey G. Borisov2,3,†, and Jean-Pierre Gauyacq2,3,‡

  • 1CNRS, Laboratoire des Collisions Atomiques et Moléculaires, LCAM, Unité de Recherches CNRS-Université Paris-Sud UMR 8625, Bâtiment 351, Université Paris-Sud, F-91405 Orsay Cedex, France
  • 2CNRS, Institut des Sciences Moléculaires d’Orsay, ISMO, Unité de Recherches CNRS-Université Paris-Sud UMR 8214, Bâtiment 351, Université Paris-Sud, F-91405 Orsay Cedex, France
  • 3Université Paris-Sud, Institut des Sciences Moléculaires d’Orsay, ISMO, Unité de Recherches CNRS-Université Paris-Sud UMR 8214, Bâtiment 351, Université Paris-Sud, F-91405 Orsay Cedex, France

  • *Present address: Departamento de Química, Módulo 13, Facultad de Ciencias, Universidad Autónoma de Madrid, E-28049 Madrid, Spain; sergio.diaztendero@uam.es
  • andrei.borissov@u-psud.fr
  • jean-pierre.gauyacq@u-psud.fr

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Issue

Vol. 83, Iss. 11 — 15 March 2011

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