Ab initio density functional simulations have been performed to study the adsorption of aromatic molecules (benzene and toluene) on small Aun clusters. The calculations reveal a strong interaction between gold and electrons of benzene, accompanied by a small electronic charge transfer from benzene to gold. We report a variety of binding conformations, with varying degrees of contact between the carbon atoms in benzene and the cluster. Therefore, the interaction between the aromatic part of molecules involved in the synthesis of fine chemicals catalyzed by gold must not be neglected, and could play an important role during some reaction stages.
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