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Inelastic Electron Tunneling Spectroscopy of Gold−Benzenedithiol−Gold Junctions: Accurate Determination of Molecular Conformation

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Li-Li Lin†‡, Chuan-Kui Wang†, and Yi Luo‡§*

^† College of Physics and Electronics, Shandong Normal University, Jinan 250014, P.R. China

^‡ Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, S-10691 Stockholm, Sweden

^§ Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technogy of China, 230026, Hefei, China

ACS Nano, 2011, 5 (3), pp 2257–2263

DOI: 10.1021/nn103522k

Publication Date (Web): February 10, 2011

*Address correspondence to luo@kth.se.

Section:

Biochemical Methods

Abstract

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.

Keywords:

inelastic electron tunneling; molecular junctions; molecular conformations; density functional theory; vibrations

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