Influence of functional groups on charge transport in molecular junctions

Duncan Mowbray, Glenn Jones, Kristian Sommer Thygesen

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Abstract

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 sigma/pi 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. (c) 2008 American Institute of Physics.
Original languageEnglish
JournalJournal of Chemical Physics
Volume128
Issue number11
Pages (from-to)111103
ISSN0021-9606
DOIs
Publication statusPublished - 2008

Bibliographical note

Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Keywords

  • ELECTRONICS
  • CONDUCTANCE
  • THIOL

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