Physics – Condensed Matter – Materials Science
Scientific paper
2008-02-14
J. Chem. Phys. 128, 111103 (2008)
Physics
Condensed Matter
Materials Science
6 pages, 3 figures, J. Chem. Phys (in press)
Scientific paper
10.1063/1.2894544
Using density functional theory (DFT), we analyze the influence of five classes of functional groups, as exemplified by NO2, OCH3, CH3, CCl3, and I, on the transport properties of a 1,4-benzenedithiolate (BDT) and 1,4-benzenediamine (BDA) molecular junction with gold electrodes. Our analysis demonstrates how ideas from functional group chemistry may be used to engineer a molecule's transport properties, as was shown experimentally and using a semiempirical model for BDA [Nano Lett. 7, 502 (2007)]. In particular, we show that the qualitative change in conductance due to a given functional group can be predicted from its known electronic effect (whether it is pi/sigma donating/withdrawing). However, the influence of functional groups on a molecule's conductance is very weak, as was also found in the BDA experiments. The calculated DFT conductances for the BDA species are five times larger than the experimental values, but good agreement is obtained after correcting for self-interaction and image charge effects.
Jones Gail
Mowbray Duncan J.
Thygesen Kristian S.
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