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. doi:10.1021/jp800201z. 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.
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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). | ||||||||||||||||
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Issue or Number: | 23 | ||||||||||||||||
DOI: | 10.1021/jp800201z | ||||||||||||||||
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: | 15 Nov 2021 17:46 |
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