Configuration and conductance evolution of benzene-dithiol molecular junctions under elongation

Sergueev, N; Tsetseris, L; Varga, K; Pantelides, S

dc.contributor.author	Sergueev, N	en
dc.contributor.author	Tsetseris, L	en
dc.contributor.author	Varga, K	en
dc.contributor.author	Pantelides, S	en
dc.date.accessioned	2014-03-01T01:33:03Z
dc.date.available	2014-03-01T01:33:03Z
dc.date.issued	2010	en
dc.identifier.issn	1098-0121	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/20290
dc.subject.classification	Physics, Condensed Matter	en
dc.subject.other	AUGMENTED-WAVE METHOD	en
dc.subject.other	TRANSPORT-PROPERTIES	en
dc.subject.other	ROOM-TEMPERATURE	en
dc.subject.other	NANOSTRUCTURE	en
dc.title	Configuration and conductance evolution of benzene-dithiol molecular junctions under elongation	en
heal.type	journalArticle	en
heal.identifier.primary	10.1103/PhysRevB.82.073106	en
heal.identifier.secondary	http://dx.doi.org/10.1103/PhysRevB.82.073106	en
heal.identifier.secondary	073106	en
heal.language	English	en
heal.publicationDate	2010	en
heal.abstract	Benzene-dithiol is a prototype molecular junction that exhibits a perplexing conductance behavior. Here we report density-functional total-energy and conductance calculations during a simulated elongation process, pulling the electrodes apart from an initial proximal distance, as in related experiments. We find that transformations between different elongation paths result in ranges of small and large conductances, fluctuations, and discontinuities. The obtained complex conformational and conductance evolution allows us to account for the experimental observations. © 2010 The American Physical Society.	en
heal.publisher	AMER PHYSICAL SOC	en
heal.journalName	Physical Review B - Condensed Matter and Materials Physics	en
dc.identifier.doi	10.1103/PhysRevB.82.073106	en
dc.identifier.isi	ISI:000281365800002	en
dc.identifier.volume	82	en
dc.identifier.issue	7	en