DNA base adsorption on (110) metal surfaces calculated from first principles: Distinct differences between Cu, Ag and Au
Rauls, Eva; Schmidt, Wolf Gero
Germany

The adsorption of adenine on Cu(110), Ag(110) and Au(110) has been investigated comparatively with the focus on the nature of the molecule-substrate interaction.
For the adsorption on Ag(110) and Au(110), similar geometries as for Cu(110) [1] have been found. However, in both cases the molecule tends to a flatter position and a large distance from the substrate, indicating a weaker interaction, which also manifests itself in reduced binding energies compared to Cu.
Based on a detailed analysis of the charge transfer, we have calculated the contributions of the interactions of the induced dipoles and monopoles.
While in case of Cu a strong relaxation of the binding surface-atom plays an important role in the bond formation, an increasing electrostatic effect and less surface relaxation has been observed for the more noble Ag- and Au-surfaces.
[1] M. Preuss, W.G. Schmidt, and F. Bechstedt, Phys. Rev. Lett. 94, 236102 (2005).
back