Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9594684 | Surface Science | 2005 | 8 Pages |
Abstract
We have performed semi-empirical LCAO calculations of the electronic structure of the Cu(1 1 0)-p(2 Ã 1)O surface. This has been done accounting for the Cu-Cu interactions by means of a recently proposed set of parameters, which give very good results for the bulk as well as for the surfaces of lowest Miller indices. Furthermore, the O-O interactions, which have been neglected in the preceding similar studies, have been taken into account. The resulting surface bands are in very good agreement with the overall set of the available experimental data. Several issues concerning the physical properties of this surface are addressed in the present paper: the changes induced on the clean surface bands by the adsorption and the reconstruction; the arrangement of the Cu and O atoms in the added rows; the position of the py antibonding band of the oxygen. In particular, we have found that the latter has an energy of â0.2 eV at the Y¯ point. This result confirms an experimental indication in the same direction previously reported by Courths et al. [R. Courths, S. Hüfner, P. Kemkes, G. Wiesen, Surf. Sci. 376 (1997) 43].
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Pietro Cortona, Christophe Sapet,