Structure of the Van der Waals rare gas–C60 exohedral complexes [(C60)(RG)n; n=1, 2] Original Research Article

We study the equilibrium structure of the (C60)(RG) dimer and (C60)(RG)2 trimer on the basis of empirical potentials. The complexes display radial bonds which have magnitudes similar to those implied between rare gases and aromatic species and they behave like floppy supermolecules due to the small corrugation of the fullerene surface. The interactions in the complexes are also compared with the rare gas–graphite and the (2/0) rare gas–benzene trimer systems. In the equilibrium configuration, the three-body dispersive interaction is repulsive and represents 10–15% of the lateral interaction. But this contribution is negligible (<1–2%) with respect to the total stabilization energy of the (C60)(RG)2 trimer as it is for the systems formed by two rare gas atoms adsorbed above the graphite surface or by the trimer (C6H6)(RG)2.