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We study theoretically the length dependence of both conductance andthermopower in metal-molecule-metal junctions made up of dithiolatedoligophenylenes contacted to gold electrodes. We find that while theconductance decays exponentially with increasing molecular length, thethermopower increases linearly as suggested by recent experiments. We alsoanalyze how these transport properties can be tuned with methyl side groups.Our results can be explained by considering the level shifts due to theirelectron-donating character as well as the tilt-angle dependence of conductanceand thermopower. Qualitative features of the substituent effects in ourdensity-functional calculations are explained using a tight-binding model. Inaddition, we observe symmetry-related even-odd transmission channeldegeneracies as a function of molecular length.

Length-dependent conductance and thermopower in single-molecule junctions of dithiolated oligophenylene derivatives