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Electron Transport through Cyclic Disulfide Molecular Junctions with Two Different Adsorption States at the Contact: A Density Functional Theory Study

Jang, Yun Hee and Goddard, William A., III (2008) Electron Transport through Cyclic Disulfide Molecular Junctions with Two Different Adsorption States at the Contact: A Density Functional Theory Study. Journal of Physical Chemistry C, 112 (23). pp. 8715-8720. ISSN 1932-7447. https://resolver.caltech.edu/CaltechAUTHORS:20170719-065010179

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Abstract

1,2-Dithiolane is a promising anchor group for attaching molecules to metal electrodes in molecular junction devices. This five-membered cyclic disulfide adsorbs on Au surfaces either in a cyclic fashion (with its disulfide bond intact, via molecular adsorption) or in an acyclic fashion (with its disulfide bond broken, via dissociative adsorption). Our density functional theory calculations show that the dissociative adsorption is slightly preferred, but both are stable. We also report nonequilibrium Green’s function calculations showing that molecular junctions of cyclic and acyclic 1,2-dithiolanes sandwiched between two gold electrodes exhibit essentially the same insulating current–voltage characteristics at moderate bias voltages, despite the significant difference in their states of adsorption.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/jp800201zDOIArticle
http://pubs.acs.org/doi/abs/10.1021/jp800201zPublisherArticle
http://pubs.acs.org/doi/suppl/10.1021/jp800201zPublisherSupporting Information
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2008 American Chemical Society. Received 9 January 2008. Published online 14 May 2008. Published in print 1 June 2008. This work was supported by MARCO-FENA, PIMS (Korea), STAR (KICOS, Korea), and Le STUDIUM (Regional agency for research in Région Centre, France). In addition, the facilities used were supported by ONR-DURIP, ARO-DURIP, and KISTI (Korea).
Funders:
Funding AgencyGrant Number
Microelectronics Advanced Research Corporation (MARCO)UNSPECIFIED
PIMS (Korea)UNSPECIFIED
STAR (KIKOS, Korea)UNSPECIFIED
Le STUDIUMUNSPECIFIED
Office of Naval Research (ONR)UNSPECIFIED
Army Research Office (ARO)UNSPECIFIED
Korea Institute of Science and Technology Information (KISTI)UNSPECIFIED
Issue or Number:23
Record Number:CaltechAUTHORS:20170719-065010179
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170719-065010179
Official Citation:Electron Transport through Cyclic Disulfide Molecular Junctions with Two Different Adsorption States at the Contact: A Density Functional Theory Study Yun Hee Jang and William A. Goddard, III The Journal of Physical Chemistry C 2008 112 (23), 8715-8720 DOI: 10.1021/jp800201z
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:79180
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:19 Jul 2017 15:13
Last Modified:03 Oct 2019 18:17

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