Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 132, Issue 22, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3439691
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The adsorption of benzene, thiophene, and pyridine on the (111) surface of gold and copper have been studied using density functional theory (DFT). Adsorption geometries and energies as well as the nature of bonding have been analyzed and compared to experimental results. Dispersion effects between neighboring molecules and between molecules and the surface have been taken into account via a semiempirical C6R-6 approach. The C-6 coefficients for metal atoms have been deduced using both atomic properties and a hybrid QM:QM approach. Whereas the pure DFT calculations underestimate the adsorption energies significantly, a good agreement with experimental results is obtained using the DFT-D method based on the QM: QM hybrid approach. (C) 2010 American Institute of Physics. [doi:10.1063/1.3439691]
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