Analysis of scanning tunneling spectroscopy experiments from first principles: the test case of C60 adsorbed on Au(111).

We report on the first principles determination of the conductance properties of Buckminster fullerene adsorbed on a gold surface, comparing them with recent Scanning Tunneling Microscopy/Spectroscopy (STM/S) experiments [J.Chem.Phys.116, 832 (2002)]. Our procedure has the two appealing features of being able to elucidate delicate aspects of STM/S results without resorting to ad hoc fittings or approximations and to provide a complete description of the phenomena involved when the tip approaches the adsorbate.