Importance of van der Waals interaction for organic molecule-metal junctions: adsorption of thiophene on Cu(110) as a prototype.

@article{Sony2007ImportanceOV,
  title={Importance of van der Waals interaction for organic molecule-metal junctions: adsorption of thiophene on Cu(110) as a prototype.},
  author={Priya Sony and Peter Puschnig and Dmitrii Nabok and Claudia Ambrosch-Draxl},
  journal={Physical review letters},
  year={2007},
  volume={99 17},
  pages={
          176401
        }
}
We report ab initio calculations for the interface energetics of a weakly adsorbed organic molecule on a metal surface, which serves as a model interface relevant for organic electronics. The studied thiophene ring is found to be physisorbed on the Cu(110) surface with an adsorption energy of -0.50 eV. Nonlocal correlations, i.e., van der Waals interactions, are solely responsible for the binding in this weakly interacting system, and the choice of the proper exchange-correlation function is… CONTINUE READING
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