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We have studied the adsorption behaviour of benzene and phenol ordered
NiAl bimetallic surfaces by density functional theory (DFT)
calculations, high-resolution photoelectron spectroscopy (HRXPS) and
scanning tunnelling microscopy (STM). These investigations have been
complemented with thermal desorption studies (TDS). In the DFT
calculations different locations on the surface and orientation of the
molecules with respect to the surface have been explored to determine
the most favourable adsorption sites and adsorption geometries. A
detailed analysis of the electronic structure of the adsorbate systems
and the changes induced in the electronic structure by the adsorption
will be presented in order to shed light on the bonding mechanism.
The theoretical results will be discussed in relation to the
experimental results.
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