Matches in SemOpenAlex for { <https://semopenalex.org/work/W2080952802> ?p ?o ?g. }
Showing items 1 to 71 of
71
with 100 items per page.
- W2080952802 endingPage "8900" @default.
- W2080952802 startingPage "8895" @default.
- W2080952802 abstract "First principle density functional theory (DFT) calculations are carried out to study fatty (carboxylic) acid molecules adsorbed on Au(111) via their COOH functional group. Focusing on model systems consisting of monolayers of COOHC6H12X molecules with different terminal groups X (X = COOH, SH, and CH3), we examine various properties including the following: the adsorption structure and the corresponding energetics, the bond dipole and charge transfer at the carboxyl−gold interface and their dependence on the monolayer density, the modification of the Au work function induced by the adsorbed monolayer, the voltage-dependent tunneling current through the monolayer (I−V characteristics) in a molecular junction with a single chemical contact, and the electronic density of states. Our calculations predict that the carboxyl−gold bond dipole is large, ∼1 Debye in the case of dense monolayers, and gives rise to a substantial (∼1.2 eV) electrostatic potential energy drop at the interface. This is at variance with the case of alkanethiol monolayers, for which the S−Au interface bond dipole is very small. This difference between thiol and carboxylic acid monolayers leads to different alignments of the molecular energy levels relative to the Fermi energy of the Au(111) surface, and affects both the computed work function modifications and the I−V characteristics." @default.
- W2080952802 created "2016-06-24" @default.
- W2080952802 creator A5077627599 @default.
- W2080952802 creator A5084432130 @default.
- W2080952802 date "2009-05-21" @default.
- W2080952802 modified "2023-09-25" @default.
- W2080952802 title "First Principles Study of Fatty Acid Monolayers on Au(111)<sup>†</sup>" @default.
- W2080952802 doi "https://doi.org/10.1021/jp901842p" @default.
- W2080952802 hasPublicationYear "2009" @default.
- W2080952802 type Work @default.
- W2080952802 sameAs 2080952802 @default.
- W2080952802 citedByCount "27" @default.
- W2080952802 countsByYear W20809528022012 @default.
- W2080952802 countsByYear W20809528022013 @default.
- W2080952802 countsByYear W20809528022014 @default.
- W2080952802 countsByYear W20809528022015 @default.
- W2080952802 countsByYear W20809528022016 @default.
- W2080952802 countsByYear W20809528022018 @default.
- W2080952802 countsByYear W20809528022019 @default.
- W2080952802 countsByYear W20809528022020 @default.
- W2080952802 countsByYear W20809528022021 @default.
- W2080952802 countsByYear W20809528022022 @default.
- W2080952802 countsByYear W20809528022023 @default.
- W2080952802 crossrefType "journal-article" @default.
- W2080952802 hasAuthorship W2080952802A5077627599 @default.
- W2080952802 hasAuthorship W2080952802A5084432130 @default.
- W2080952802 hasConcept C115235246 @default.
- W2080952802 hasConcept C147597530 @default.
- W2080952802 hasConcept C152365726 @default.
- W2080952802 hasConcept C159467904 @default.
- W2080952802 hasConcept C173523689 @default.
- W2080952802 hasConcept C178790620 @default.
- W2080952802 hasConcept C185592680 @default.
- W2080952802 hasConcept C32909587 @default.
- W2080952802 hasConcept C544153396 @default.
- W2080952802 hasConcept C55493867 @default.
- W2080952802 hasConcept C7070889 @default.
- W2080952802 hasConcept C8010536 @default.
- W2080952802 hasConceptScore W2080952802C115235246 @default.
- W2080952802 hasConceptScore W2080952802C147597530 @default.
- W2080952802 hasConceptScore W2080952802C152365726 @default.
- W2080952802 hasConceptScore W2080952802C159467904 @default.
- W2080952802 hasConceptScore W2080952802C173523689 @default.
- W2080952802 hasConceptScore W2080952802C178790620 @default.
- W2080952802 hasConceptScore W2080952802C185592680 @default.
- W2080952802 hasConceptScore W2080952802C32909587 @default.
- W2080952802 hasConceptScore W2080952802C544153396 @default.
- W2080952802 hasConceptScore W2080952802C55493867 @default.
- W2080952802 hasConceptScore W2080952802C7070889 @default.
- W2080952802 hasConceptScore W2080952802C8010536 @default.
- W2080952802 hasIssue "20" @default.
- W2080952802 hasLocation W20809528021 @default.
- W2080952802 hasOpenAccess W2080952802 @default.
- W2080952802 hasPrimaryLocation W20809528021 @default.
- W2080952802 hasRelatedWork W1970192594 @default.
- W2080952802 hasRelatedWork W1994927196 @default.
- W2080952802 hasRelatedWork W1996797159 @default.
- W2080952802 hasRelatedWork W2034934434 @default.
- W2080952802 hasRelatedWork W2038414511 @default.
- W2080952802 hasRelatedWork W2084223218 @default.
- W2080952802 hasRelatedWork W2945709670 @default.
- W2080952802 hasRelatedWork W3099590089 @default.
- W2080952802 hasRelatedWork W37151436 @default.
- W2080952802 hasRelatedWork W4385230979 @default.
- W2080952802 hasVolume "113" @default.
- W2080952802 isParatext "false" @default.
- W2080952802 isRetracted "false" @default.
- W2080952802 magId "2080952802" @default.
- W2080952802 workType "article" @default.