Prediction of increased tunneling current by bond length stretch in molecular break junctions

Hoft, RC; Ford, MJ; Cortie, MB

Prediction of increased tunneling current by bond length stretch in molecular break junctions

Hoft, RC Ford, MJ

Cortie, MB

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Publication Type:: Journal Article
Citation:: Chemical Physics Letters, 2006, 429 (4-6), pp. 503 - 506
Issue Date:: 2006-10-05

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Field	Value	Language
dc.contributor.author	Hoft, RC	en_US
dc.contributor.author	Ford, MJ https://orcid.org/0000-0002-8595-5900	en_US
dc.contributor.author	Cortie, MB https://orcid.org/0000-0003-3202-6398	en_US
dc.date.issued	2006-10-05	en_US
dc.identifier.citation	Chemical Physics Letters, 2006, 429 (4-6), pp. 503 - 506	en_US
dc.identifier.issn	0009-2614	en_US
dc.identifier.uri	http://hdl.handle.net/10453/390
dc.description.abstract	We use ab initio calculations of the tunneling current through a 1,4-phenylenedimethanethiol (XYL) molecule adsorbed between Au(1 1 1) electrodes to show that there are circumstances under which tunneling currents can be increased by bond stretching. The effect is dependent upon the geometry of the gold-sulfur bond and does not occur for the physisorbed thiol, that is, a thiol with the hydrogen atom still in place. However, we predict that when the hydrogen atom is removed, causing the sulfur atom to be strongly bound to the gold surface, stretching this bond away from equilibrium will actually increase the tunneling current. © 2006 Elsevier B.V. All rights reserved.	en_US
dc.relation.ispartof	Chemical Physics Letters	en_US
dc.relation.isbasedon	10.1016/j.cplett.2006.08.031	en_US
dc.subject.classification	Chemical Physics	en_US
dc.title	Prediction of increased tunneling current by bond length stretch in molecular break junctions	en_US
dc.type	Journal Article
utslib.citation.volume	4-6	en_US
utslib.citation.volume	429	en_US
utslib.for	0306 Physical Chemistry (incl. Structural)	en_US
utslib.for	02 Physical Sciences	en_US
utslib.for	03 Chemical Sciences	en_US
utslib.for	10 Technology	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/DVC (Research)
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Faculty of Science/School of Mathematical and Physical Sciences
utslib.copyright.status	open_access
pubs.issue	4-6	en_US
pubs.publication-status	Published	en_US
pubs.volume	429	en_US

Abstract:

We use ab initio calculations of the tunneling current through a 1,4-phenylenedimethanethiol (XYL) molecule adsorbed between Au(1 1 1) electrodes to show that there are circumstances under which tunneling currents can be increased by bond stretching. The effect is dependent upon the geometry of the gold-sulfur bond and does not occur for the physisorbed thiol, that is, a thiol with the hydrogen atom still in place. However, we predict that when the hydrogen atom is removed, causing the sulfur atom to be strongly bound to the gold surface, stretching this bond away from equilibrium will actually increase the tunneling current. © 2006 Elsevier B.V. All rights reserved.

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http://hdl.handle.net/10453/390