We report on a novel scheme to perform efficient simulations of Scanning
Tunneling Microscopy (STM) of molecules weakly bonded to surfaces. Calculations
are based on a tight binding (TB) technique including self-consistency for the
molecule to predict STM imaging and spectroscopy. To palliate the lack of
self-consistency in the tunneling current calculation, we performed first
principles density-functional calculations to extract the geometrical and
electronic properties of the system. In this way, we can include, in the TB
scheme, the effects of structural relaxation upon adsorption on the electronic
structure of the molecule. This approach is applied to the study of
regioregular poly(3-dodecylthiophene) (P3DDT) polymer chains adsorbed on highly
oriented pyrolytic graphite (HOPG). Results of spectroscopic calculations are
discussed and compared with recently obtained experimental datComment: 15 pages plus 5 figures in a tar fil