Abstract
We report ab initio total energy and electronic structure calculations for organic molecules adsorbed on graphite and MoS2 surfaces. We calculate the STM image of the system and find a strong dependence of the image on the applied voltage and on the adsorption site. At some voltages the image reflects the structure of the isolated molecule, while at others it depends on the details of the substrate-molecule interaction. Going beyond the Tersoff-Hamann approximation, we introduce a novel non-perturbative Green’s function approach which can be used to calculate the transmission properties of thick insulating molecules even when perturbation theory is inapplicable.
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