Relativistic effects substrates

Very often atoms of heavy elements, such as 4d and 5d metals, form a part of these surface systems, either as adsorbate or substrate. In many cases, an accurate description of the electronic structure and chemical features should take relativistic effects into account. Several relativistic DF studies performed in our group, outlined in the following, comprise supported heavy metal species on ionic metal oxides MgO and AI2O3 as weU as in zeolite cavities metal and gas phase molecules interactions with metal surfaces will also briefly be addressed. For details we refer the reader to the original publications cited below and recent review articles devoted to supported metal particles on metal oxides and in zeolites [250,251]. 

As relativistic effects are important for molecules and adsorbates, they may also be crucial for properties of metal surfaces. An interesting example of such an effect is provided by the adsorption of transition metal atoms in low concentration at metal surfaces. For a Nb surface, experiments showed [271] that adsorption of light transition metal atoms lead to a reduction of the work function in line with the model of partial transfer of electron charge to the substrate [272]. On the other hand. Ft and Au as adsorbates increase the work function [271], indicative of a charge transfer in the reverse direction. 

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