Matches in SemOpenAlex for { <https://semopenalex.org/work/W2027496687> ?p ?o ?g. }
- W2027496687 abstract "We investigate theoretically the switching behavior of a dithiolated phenylene-vinylene oligomer sandwiched between Au(111) electrodes using self-interaction corrected density-functional theory combined with the nonequilibrium Green's-function method for quantum transport. The molecule presents a configurational bistability, which can be exploited in constructing molecular memories, switches, and sensors. We find that protonation of the terminating thiol groups is at the origin of the change in conductance. H bonding at the thiol group weakens the S-Au bond and reduces by about one order of magnitude the transmission coefficient at the Fermi level, and thus the linear response conductance. Furthermore, protonation downshifts in energy the position of the highest occupied molecular orbital, so that the current of the protonated species is lower than that of the unprotonated one along the entire bias range investigated, from $ensuremath{-}1.5$ to 1.5 V. A second protonation at the opposite thiol group has only minor effects and no further drastic reduction in transmission takes place. Our results allow us to re-interpret the experimental data originally attributing the conductance reduction to H dissociation." @default.
- W2027496687 created "2016-06-24" @default.
- W2027496687 creator A5008872173 @default.
- W2027496687 creator A5031571281 @default.
- W2027496687 creator A5049903688 @default.
- W2027496687 creator A5062553290 @default.
- W2027496687 creator A5067078689 @default.
- W2027496687 date "2013-08-29" @default.
- W2027496687 modified "2023-10-14" @default.
- W2027496687 title "Hydrogen bonding as the origin of the switching behavior in dithiolated phenylene-vinylene oligomers" @default.
- W2027496687 cites W1519071177 @default.
- W2027496687 cites W1559926291 @default.
- W2027496687 cites W1606858879 @default.
- W2027496687 cites W19692791 @default.
- W2027496687 cites W1980516378 @default.
- W2027496687 cites W1991389193 @default.
- W2027496687 cites W2003738359 @default.
- W2027496687 cites W2006414802 @default.
- W2027496687 cites W2013253165 @default.
- W2027496687 cites W2013645886 @default.
- W2027496687 cites W2017128337 @default.
- W2027496687 cites W2019639987 @default.
- W2027496687 cites W2021311277 @default.
- W2027496687 cites W2023634646 @default.
- W2027496687 cites W2026440318 @default.
- W2027496687 cites W2026907619 @default.
- W2027496687 cites W2034331582 @default.
- W2027496687 cites W2034652346 @default.
- W2027496687 cites W2043646396 @default.
- W2027496687 cites W2045596260 @default.
- W2027496687 cites W2053484766 @default.
- W2027496687 cites W2055639494 @default.
- W2027496687 cites W2055640329 @default.
- W2027496687 cites W2059457338 @default.
- W2027496687 cites W2060576616 @default.
- W2027496687 cites W2062174774 @default.
- W2027496687 cites W2062528413 @default.
- W2027496687 cites W2073335828 @default.
- W2027496687 cites W2078588448 @default.
- W2027496687 cites W2088751088 @default.
- W2027496687 cites W2090673131 @default.
- W2027496687 cites W2095484377 @default.
- W2027496687 cites W2097541628 @default.
- W2027496687 cites W2102938440 @default.
- W2027496687 cites W2114692337 @default.
- W2027496687 cites W2133899617 @default.
- W2027496687 cites W2141704677 @default.
- W2027496687 cites W2141888869 @default.
- W2027496687 cites W2144087168 @default.
- W2027496687 cites W2157674267 @default.
- W2027496687 cites W2161782383 @default.
- W2027496687 cites W2236210250 @default.
- W2027496687 cites W2312236631 @default.
- W2027496687 cites W4211007953 @default.
- W2027496687 cites W97681402 @default.
- W2027496687 doi "https://doi.org/10.1103/physrevb.88.085438" @default.
- W2027496687 hasPublicationYear "2013" @default.
- W2027496687 type Work @default.
- W2027496687 sameAs 2027496687 @default.
- W2027496687 citedByCount "6" @default.
- W2027496687 countsByYear W20274966872014 @default.
- W2027496687 countsByYear W20274966872015 @default.
- W2027496687 countsByYear W20274966872016 @default.
- W2027496687 countsByYear W20274966872017 @default.
- W2027496687 crossrefType "journal-article" @default.
- W2027496687 hasAuthorship W2027496687A5008872173 @default.
- W2027496687 hasAuthorship W2027496687A5031571281 @default.
- W2027496687 hasAuthorship W2027496687A5049903688 @default.
- W2027496687 hasAuthorship W2027496687A5062553290 @default.
- W2027496687 hasAuthorship W2027496687A5067078689 @default.
- W2027496687 hasBestOaLocation W20274966872 @default.
- W2027496687 hasConcept C112887158 @default.
- W2027496687 hasConcept C121332964 @default.
- W2027496687 hasConcept C159467904 @default.
- W2027496687 hasConcept C159985019 @default.
- W2027496687 hasConcept C185592680 @default.
- W2027496687 hasConcept C192562407 @default.
- W2027496687 hasConcept C2776026683 @default.
- W2027496687 hasConcept C32909587 @default.
- W2027496687 hasConcept C521977710 @default.
- W2027496687 hasConcept C62520636 @default.
- W2027496687 hasConceptScore W2027496687C112887158 @default.
- W2027496687 hasConceptScore W2027496687C121332964 @default.
- W2027496687 hasConceptScore W2027496687C159467904 @default.
- W2027496687 hasConceptScore W2027496687C159985019 @default.
- W2027496687 hasConceptScore W2027496687C185592680 @default.
- W2027496687 hasConceptScore W2027496687C192562407 @default.
- W2027496687 hasConceptScore W2027496687C2776026683 @default.
- W2027496687 hasConceptScore W2027496687C32909587 @default.
- W2027496687 hasConceptScore W2027496687C521977710 @default.
- W2027496687 hasConceptScore W2027496687C62520636 @default.
- W2027496687 hasIssue "8" @default.
- W2027496687 hasLocation W20274966871 @default.
- W2027496687 hasLocation W20274966872 @default.
- W2027496687 hasOpenAccess W2027496687 @default.
- W2027496687 hasPrimaryLocation W20274966871 @default.
- W2027496687 hasRelatedWork W2003532817 @default.
- W2027496687 hasRelatedWork W2127896552 @default.
- W2027496687 hasRelatedWork W2209946376 @default.
- W2027496687 hasRelatedWork W2221172326 @default.