Physics – Condensed Matter – Materials Science
Scientific paper
2006-01-23
Physics
Condensed Matter
Materials Science
15 pages plus 5 figures in a tar file
Scientific paper
10.1063/1.2216690
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 dat
Dubois Marc
Grevin B.
Latil Sylvain
Rubio Angel
Scifo L.
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