Inelastic Electron Tunneling Spectroscopy of Gold-Benzenedithiol-Gold Junctions: Accurate Determination of Molecular Conformation
2011 (English)In: ACS NANO, ISSN 1936-0851, Vol. 5, no 3, 2257-2263 p.Article in journal (Refereed) Published
The gold benzenedithiol gold junction is the classic prototype of molecular electronics. However, even with the similar experimental setup, it has been difficult to reproduce the measured results because of the lack of basic information about the molecular confirmation inside the junction. We have performed systematic first principles study on the inelastic electron tunneling spectroscopy of this classic junction. By comparing the calculated spectra with four different experimental results, the most possible conformations of the molecule under different experimental conditions have been successfully determined. The relationship between the contact configuration, and the resulted spectra is revealed. It demonstrates, again that one should always combine the theoretical and experimental inelastic electron tunneling spectra to determine the molecular conformation in a junction. Our simulations have also suggested that in terms of the reproducibility and stability, the electromigrated nanogap technique is much better than the mechanically controllable break junction technique.
Place, publisher, year, edition, pages
2011. Vol. 5, no 3, 2257-2263 p.
inelastic electron tunneling, molecular junctions, molecular conformations, density functional theory, vibrations
Engineering and Technology
IdentifiersURN: urn:nbn:se:kth:diva-32041DOI: 10.1021/nn103522kISI: 000288570600085ScopusID: 2-s2.0-79952931567OAI: oai:DiVA.org:kth-32041DiVA: diva2:408120
FunderSwedish Research Council
QC 201104042011-04-042011-04-042012-05-15Bibliographically approved