DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, HS | ko |
dc.contributor.author | Kim, Yong-Hoon | ko |
dc.date.accessioned | 2013-03-09T22:19:10Z | - |
dc.date.available | 2013-03-09T22:19:10Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2010-08 | - |
dc.identifier.citation | PHYSICAL REVIEW B, v.82, no.7 | - |
dc.identifier.issn | 1098-0121 | - |
dc.identifier.uri | http://hdl.handle.net/10203/97647 | - |
dc.description.abstract | The key difficulty of interpreting single-molecule junction experiments arises from the uncertainties in the molecule-metal contact configurations. As an initial step toward theoretically resolving the problem, we apply a multiscale computational approach that automates force-field (FF) molecular-dynamics (MD) simulations and density-functional theory (DFT) and matrix Green's function calculations to study the correlation between the conformational and conductance fluctuations in an ideal hexanedithiolate (C6DT) single-molecule junction model. From the 300 K MD simulations of the junction model with the molecule-metal contacts modeled by the bonding of the sulfur linker atoms to the flat Au(111) surfaces, we observe noticeable movements of the S atoms that hop between hollow sites, and confirm that the potential surface derived from (Becke-3-Lee-Yang-Parr-DFT-derived) FF is fairly consistent with that obtained with (Perdew-Burke-Ernzerhof) DFT. The corresponding conductance histogram results in a single well-defined conductance peak irrespective of the C6DT mobility, so we conclude that while the multiple conductance peaks reported in several experiments cannot be explained with the considered ideal S-Au binding geometry, it can serve as a reference for more realistic molecule-metal contact models. Because the energetically preferable hollow sites correspond to the low-value side of the conductance distribution, we find that thermal fluctuations result in a slightly increased C6DT peak conductance value compared with that from the zero-temperature energy-minimized structure and that the conductance histogram can be better fit on a logarithmic scale. | - |
dc.language | English | - |
dc.publisher | AMER PHYSICAL SOC | - |
dc.subject | SELF-ASSEMBLED MONOLAYERS | - |
dc.subject | CHARGE-TRANSPORT | - |
dc.subject | DYNAMICS | - |
dc.subject | SIMULATIONS | - |
dc.subject | MECHANISM | - |
dc.subject | CIRCUITS | - |
dc.subject | AU(111) | - |
dc.title | Conformational and conductance fluctuations in a single-molecule junction: Multiscale computational study | - |
dc.type | Article | - |
dc.identifier.wosid | 000280777200010 | - |
dc.identifier.scopusid | 2-s2.0-77957573190 | - |
dc.type.rims | ART | - |
dc.citation.volume | 82 | - |
dc.citation.issue | 7 | - |
dc.citation.publicationname | PHYSICAL REVIEW B | - |
dc.identifier.doi | 10.1103/PhysRevB.82.075412 | - |
dc.contributor.localauthor | Kim, Yong-Hoon | - |
dc.contributor.nonIdAuthor | Kim, HS | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | SELF-ASSEMBLED MONOLAYERS | - |
dc.subject.keywordPlus | CHARGE-TRANSPORT | - |
dc.subject.keywordPlus | DYNAMICS | - |
dc.subject.keywordPlus | SIMULATIONS | - |
dc.subject.keywordPlus | MECHANISM | - |
dc.subject.keywordPlus | CIRCUITS | - |
dc.subject.keywordPlus | AU(111) | - |
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