FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2079596578> ?p ?o ?g. }

• W2079596578 endingPage "160" @default.
• W2079596578 startingPage "151" @default.
• W2079596578 abstract "Di-thiol–benzene (DTB) is one of the most intensively studied systems, both experimentally and theoretically, for electron transport in molecules. Despite this, there persists a gap of three orders of magnitude between the measured and most reliable calculated conductances. In this paper, we present state of the art calculations of the electron transport through DTB coupled to Au(1 1 1) surfaces using our newly developed method TranSIESTA. The method is based on density functional theory (DFT) and determines the self-consistent electronic structure of a nanostructure coupled to 3-dimensional electrodes with different electrochemical potentials, using a full atomistic description of both the electrodes and the nanostructure. We find qualitative differences with other more approximative theoretical approaches, although we confirm that the theoretical conductance for a perfectly contacted DTB molecule is several orders of magnitude higher than the value obtained in molecular break junction (MBJ) experiments. We discuss the formation of the molecular contact in the MBJ, and calculate the current–voltage (I–V) characteristics of DTB for geometries which do not include perfect thiolate bonds to one or both of the electrodes." @default.
• W2079596578 created "2016-06-24" @default.
• W2079596578 creator A5007356493 @default.
• W2079596578 creator A5011209036 @default.
• W2079596578 creator A5023564280 @default.
• W2079596578 creator A5032372496 @default.
• W2079596578 creator A5048975208 @default.
• W2079596578 date "2003-03-01" @default.
• W2079596578 modified "2023-10-16" @default.
• W2079596578 title "Theoretical study of the nonlinear conductance of Di-thiol benzene coupled to Au(1 1 1) surfaces via thiol and thiolate bonds" @default.
• W2079596578 cites W1972404226 @default.
• W2079596578 cites W1973682151 @default.
• W2079596578 cites W1980374305 @default.
• W2079596578 cites W1980564206 @default.
• W2079596578 cites W1981368803 @default.
• W2079596578 cites W1985252301 @default.
• W2079596578 cites W1992349985 @default.
• W2079596578 cites W2007361212 @default.
• W2079596578 cites W2037477322 @default.
• W2079596578 cites W2045596260 @default.
• W2079596578 cites W2045725637 @default.
• W2079596578 cites W2055346847 @default.
• W2079596578 cites W2062528413 @default.
• W2079596578 cites W2089161750 @default.
• W2079596578 cites W2089551376 @default.
• W2079596578 cites W2090673131 @default.
• W2079596578 cites W2094839583 @default.
• W2079596578 cites W2109658437 @default.
• W2079596578 cites W2112969083 @default.
• W2079596578 cites W2122526998 @default.
• W2079596578 cites W2148017697 @default.
• W2079596578 cites W2330653548 @default.
• W2079596578 doi "https://doi.org/10.1016/s0927-0256(02)00439-1" @default.
• W2079596578 hasPublicationYear "2003" @default.
• W2079596578 type Work @default.
• W2079596578 sameAs 2079596578 @default.
• W2079596578 citedByCount "470" @default.
• W2079596578 countsByYear W20795965782012 @default.
• W2079596578 countsByYear W20795965782013 @default.
• W2079596578 countsByYear W20795965782014 @default.
• W2079596578 countsByYear W20795965782015 @default.
• W2079596578 countsByYear W20795965782016 @default.
• W2079596578 countsByYear W20795965782017 @default.
• W2079596578 countsByYear W20795965782018 @default.
• W2079596578 countsByYear W20795965782019 @default.
• W2079596578 countsByYear W20795965782020 @default.
• W2079596578 countsByYear W20795965782021 @default.
• W2079596578 countsByYear W20795965782022 @default.
• W2079596578 countsByYear W20795965782023 @default.
• W2079596578 crossrefType "journal-article" @default.
• W2079596578 hasAuthorship W2079596578A5007356493 @default.
• W2079596578 hasAuthorship W2079596578A5011209036 @default.
• W2079596578 hasAuthorship W2079596578A5023564280 @default.
• W2079596578 hasAuthorship W2079596578A5032372496 @default.
• W2079596578 hasAuthorship W2079596578A5048975208 @default.
• W2079596578 hasConcept C121332964 @default.
• W2079596578 hasConcept C121932024 @default.
• W2079596578 hasConcept C123057669 @default.
• W2079596578 hasConcept C147597530 @default.
• W2079596578 hasConcept C147789679 @default.
• W2079596578 hasConcept C152365726 @default.
• W2079596578 hasConcept C159467904 @default.
• W2079596578 hasConcept C171250308 @default.
• W2079596578 hasConcept C174920882 @default.
• W2079596578 hasConcept C17525397 @default.
• W2079596578 hasConcept C178790620 @default.
• W2079596578 hasConcept C185592680 @default.
• W2079596578 hasConcept C186187911 @default.
• W2079596578 hasConcept C192562407 @default.
• W2079596578 hasConcept C26873012 @default.
• W2079596578 hasConcept C2778956022 @default.
• W2079596578 hasConcept C2781324293 @default.
• W2079596578 hasConcept C32909587 @default.
• W2079596578 hasConcept C52859227 @default.
• W2079596578 hasConceptScore W2079596578C121332964 @default.
• W2079596578 hasConceptScore W2079596578C121932024 @default.
• W2079596578 hasConceptScore W2079596578C123057669 @default.
• W2079596578 hasConceptScore W2079596578C147597530 @default.
• W2079596578 hasConceptScore W2079596578C147789679 @default.
• W2079596578 hasConceptScore W2079596578C152365726 @default.
• W2079596578 hasConceptScore W2079596578C159467904 @default.
• W2079596578 hasConceptScore W2079596578C171250308 @default.
• W2079596578 hasConceptScore W2079596578C174920882 @default.
• W2079596578 hasConceptScore W2079596578C17525397 @default.
• W2079596578 hasConceptScore W2079596578C178790620 @default.
• W2079596578 hasConceptScore W2079596578C185592680 @default.
• W2079596578 hasConceptScore W2079596578C186187911 @default.
• W2079596578 hasConceptScore W2079596578C192562407 @default.
• W2079596578 hasConceptScore W2079596578C26873012 @default.
• W2079596578 hasConceptScore W2079596578C2778956022 @default.
• W2079596578 hasConceptScore W2079596578C2781324293 @default.
• W2079596578 hasConceptScore W2079596578C32909587 @default.
• W2079596578 hasConceptScore W2079596578C52859227 @default.
• W2079596578 hasIssue "1-2" @default.
• W2079596578 hasLocation W20795965781 @default.
• W2079596578 hasOpenAccess W2079596578 @default.
• W2079596578 hasPrimaryLocation W20795965781 @default.
• W2079596578 hasRelatedWork W1533464720 @default.

• next