Welcome to the new version of CaltechAUTHORS. Login is currently restricted to library staff. If you notice any issues, please email coda@library.caltech.edu
Published June 12, 2008 | Supplemental Material
Journal Article Open

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

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.

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).

Attached Files

Supplemental Material - jp800201z-file002.pdf

Files

jp800201z-file002.pdf
Files (38.7 kB)
Name Size Download all
md5:38699cc90e67fa0668a8db077a1e6235
38.7 kB Preview Download

Additional details

Created:
August 19, 2023
Modified:
October 26, 2023