N-silylamine junctions for molecular wires to gold: The effect of binding atom hybridization on the electronic transmission

Wohlthat, S; Kirchner, T; Reimers, JR

N-silylamine junctions for molecular wires to gold: The effect of binding atom hybridization on the electronic transmission

Wohlthat, S Kirchner, T Reimers, JR

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Publication Type:: Journal Article
Citation:: Journal of Physical Chemistry C, 2009, 113 (47), pp. 20458 - 20462
Issue Date:: 2009-12-08

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Field	Value	Language
dc.contributor.author	Wohlthat, S	en_US
dc.contributor.author	Kirchner, T	en_US
dc.contributor.author	Reimers, JR https://orcid.org/0000-0001-5157-7422	en_US
dc.date.issued	2009-12-08	en_US
dc.identifier.citation	Journal of Physical Chemistry C, 2009, 113 (47), pp. 20458 - 20462	en_US
dc.identifier.issn	1932-7447	en_US
dc.identifier.uri	http://hdl.handle.net/10453/28178
dc.description.abstract	In molecular conduction studies, amine groups are often used as linkers between molecules and gold surfaces. We demonstrate using density functional theory (DFT) that N-silyl substitution of 1,4-benzenediamine (BDA) produces a highly polarizable junction with a conductance and electrostatic profile that depends strongly on the local hybridization. In BDA itself, a forced change in hybridization from sp3 to sp2 is predicted to increase the conductivity by an order of magnitude. N-silyl substitution is shown to make this effect accessible while maintaining a 5-fold conductance ratio and sufficient binding strength to allow junctions to spontaneously assemble. Hence N-silylamines are predicted to form useful, externally controllable molecular junctions. © 2009 American Chemical Society.	en_US
dc.relation.ispartof	Journal of Physical Chemistry C	en_US
dc.relation.isbasedon	10.1021/jp9054457	en_US
dc.subject.classification	Physical Chemistry	en_US
dc.title	N-silylamine junctions for molecular wires to gold: The effect of binding atom hybridization on the electronic transmission	en_US
dc.type	Journal Article
utslib.citation.volume	47	en_US
utslib.citation.volume	113	en_US
utslib.for	0306 Physical Chemistry (incl. Structural)	en_US
utslib.for	03 Chemical Sciences	en_US
utslib.for	09 Engineering	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/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Faculty of Science/School of Mathematical and Physical Sciences
utslib.copyright.status	closed_access
pubs.issue	47	en_US
pubs.publication-status	Published	en_US
pubs.volume	113	en_US

Abstract:

In molecular conduction studies, amine groups are often used as linkers between molecules and gold surfaces. We demonstrate using density functional theory (DFT) that N-silyl substitution of 1,4-benzenediamine (BDA) produces a highly polarizable junction with a conductance and electrostatic profile that depends strongly on the local hybridization. In BDA itself, a forced change in hybridization from sp3 to sp2 is predicted to increase the conductivity by an order of magnitude. N-silyl substitution is shown to make this effect accessible while maintaining a 5-fold conductance ratio and sufficient binding strength to allow junctions to spontaneously assemble. Hence N-silylamines are predicted to form useful, externally controllable molecular junctions. © 2009 American Chemical Society.

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