Title of article :
Electronic structure of the Cu(1 1 0)-p(2×1)O surface by the semi-empirical LCAO method
Author/Authors :
Hiroshi and Cortona، نويسنده , , Pietro and Sapet، نويسنده , , Christophe، نويسنده ,
Issue Information :
هفته نامه با شماره پیاپی سال 2004
Pages :
5
From page :
1102
To page :
1106
Abstract :
We have performed LCAO semi-empirical calculations for the Cu(1 1 0)-p(2×1)O surface. The Cu substrate has been described by means of a recently proposed set of parameters giving excellent results for the bulk bands as well as for the surfaces states of the clean surfaces. The O–Cu and the O–O interactions have been accounted for by parameters determined by fitting the available photoemission and inverse photoemission experimental data. The O–O interactions (which were neglected in preceding LCAO studies) have an important role and contribute to fix the position of the “third” antibonding oxygen induced band. Our calculations localize this band 0.2 eV under the Fermi level at the Y point. The position of this band has not yet firmly established experimentally. However, some indications of its presence 0.18 eV under the Fermi level at the Y point have been given by Courths et al. [Surf. Sci. 376 (1997) 43]. Other issues are also discussed, such as the displacement above the Fermi level of the surface state localized 0.4 eV below EF on the clean surface, or the relative position of the Cu and O atoms in the added chains.
Keywords :
Angle resolved photoemission , Surface electronic phenomena (work function , Surface potential , etc.) , Surface states , Oxygen , Copper , Adatoms , Chemisorption , Metallic surfaces , Semi-empirical models and model calculations
Journal title :
Surface Science
Serial Year :
2004
Journal title :
Surface Science
Record number :
1682292
Link To Document :
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