Aurophilic attractions between a closed-shell molecule and a gold cluster

The attractions between a closed-shell gold cluster and a closed-shell Au(I) molecule are theoretically studied, and related to monomer properties. The results suggest that the Au(I) mainly interacts with the nearest gold atoms and that the interaction is roughly proportional to the number of nearest neighbours. Different functionals are compared. The SCS-MP2 results are close to the CCSD (T) ones for the systems studied. The question of ionic contributions to the stability of 'staple' structures is raised.