Matches in SemOpenAlex for { <https://semopenalex.org/work/W2088666564> ?p ?o ?g. }
- W2088666564 abstract "We present density functional theory calculations of the geometry, adsorption energy and electronic structure of thiophene adsorbed on Cu(111), Cu(110) and Cu(100) surfaces. Our calculations employ dispersion corrections and self-consistent van der Waals density functionals (vdW-DFs). In terms of speed and accuracy, we find that the dispersion-energy-corrected Revised Perdue-Burke-Enzerhof (RPBE) functional is the “best balanced” method for predicting structural and energetic properties, while vdW-DF is also highly accurate if a proper exchange functional is used. Discrepancies between theory and experiment in molecular geometry can be solved by considering x-ray generated core-holes. However, the discrepancy concerning the adsorption site for thiophene/Cu(100) remains unresolved and requires both further experiments and deeper theoretical analysis. For all the interfaces, the PBE functional reveals a covalent bonding picture which the inclusion of dispersive contributions does not change to a vdW one. Our results provide a comprehensive understanding of the role of dispersive forces in modelling molecule-metal interfaces." @default.
- W2088666564 created "2016-06-24" @default.
- W2088666564 creator A5012504656 @default.
- W2088666564 creator A5024227599 @default.
- W2088666564 creator A5042904394 @default.
- W2088666564 date "2014-05-22" @default.
- W2088666564 modified "2023-10-06" @default.
- W2088666564 title "Role of the dispersion force in modeling the interfacial properties of molecule-metal interfaces: adsorption of thiophene on copper surfaces" @default.
- W2088666564 cites W1969226179 @default.
- W2088666564 cites W1969642746 @default.
- W2088666564 cites W1970127494 @default.
- W2088666564 cites W1977769742 @default.
- W2088666564 cites W1977902121 @default.
- W2088666564 cites W1979544533 @default.
- W2088666564 cites W1981368803 @default.
- W2088666564 cites W1988320534 @default.
- W2088666564 cites W1991149034 @default.
- W2088666564 cites W1997084402 @default.
- W2088666564 cites W2000536749 @default.
- W2088666564 cites W2002326744 @default.
- W2088666564 cites W2003193361 @default.
- W2088666564 cites W2003998499 @default.
- W2088666564 cites W2005504724 @default.
- W2088666564 cites W2007395042 @default.
- W2088666564 cites W2012121505 @default.
- W2088666564 cites W2020082906 @default.
- W2088666564 cites W2022536042 @default.
- W2088666564 cites W2023966396 @default.
- W2088666564 cites W2023979815 @default.
- W2088666564 cites W2025347444 @default.
- W2088666564 cites W2030601089 @default.
- W2088666564 cites W2031509669 @default.
- W2088666564 cites W2036351026 @default.
- W2088666564 cites W2038943267 @default.
- W2088666564 cites W2044226967 @default.
- W2088666564 cites W2044591029 @default.
- W2088666564 cites W2051006903 @default.
- W2088666564 cites W2051700545 @default.
- W2088666564 cites W2055444259 @default.
- W2088666564 cites W2059484495 @default.
- W2088666564 cites W2059885388 @default.
- W2088666564 cites W2059971296 @default.
- W2088666564 cites W2060398742 @default.
- W2088666564 cites W2060491737 @default.
- W2088666564 cites W2067012094 @default.
- W2088666564 cites W2072749916 @default.
- W2088666564 cites W2076325692 @default.
- W2088666564 cites W2076509548 @default.
- W2088666564 cites W2083222334 @default.
- W2088666564 cites W2084643013 @default.
- W2088666564 cites W2085336624 @default.
- W2088666564 cites W2091775405 @default.
- W2088666564 cites W2092157292 @default.
- W2088666564 cites W2109409670 @default.
- W2088666564 cites W2112969083 @default.
- W2088666564 cites W2119181828 @default.
- W2088666564 cites W2140886907 @default.
- W2088666564 cites W2148113756 @default.
- W2088666564 cites W2320287746 @default.
- W2088666564 cites W2333789765 @default.
- W2088666564 cites W4242906465 @default.
- W2088666564 cites W4250969608 @default.
- W2088666564 cites W965722583 @default.
- W2088666564 doi "https://doi.org/10.1038/srep05036" @default.
- W2088666564 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4030267" @default.
- W2088666564 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24849493" @default.
- W2088666564 hasPublicationYear "2014" @default.
- W2088666564 type Work @default.
- W2088666564 sameAs 2088666564 @default.
- W2088666564 citedByCount "61" @default.
- W2088666564 countsByYear W20886665642013 @default.
- W2088666564 countsByYear W20886665642014 @default.
- W2088666564 countsByYear W20886665642015 @default.
- W2088666564 countsByYear W20886665642016 @default.
- W2088666564 countsByYear W20886665642017 @default.
- W2088666564 countsByYear W20886665642018 @default.
- W2088666564 countsByYear W20886665642019 @default.
- W2088666564 countsByYear W20886665642020 @default.
- W2088666564 countsByYear W20886665642021 @default.
- W2088666564 countsByYear W20886665642022 @default.
- W2088666564 countsByYear W20886665642023 @default.
- W2088666564 crossrefType "journal-article" @default.
- W2088666564 hasAuthorship W2088666564A5012504656 @default.
- W2088666564 hasAuthorship W2088666564A5024227599 @default.
- W2088666564 hasAuthorship W2088666564A5042904394 @default.
- W2088666564 hasBestOaLocation W20886665641 @default.
- W2088666564 hasConcept C112887158 @default.
- W2088666564 hasConcept C121332964 @default.
- W2088666564 hasConcept C126061179 @default.
- W2088666564 hasConcept C137277065 @default.
- W2088666564 hasConcept C147597530 @default.
- W2088666564 hasConcept C147789679 @default.
- W2088666564 hasConcept C150394285 @default.
- W2088666564 hasConcept C152365726 @default.
- W2088666564 hasConcept C159467904 @default.
- W2088666564 hasConcept C177562468 @default.
- W2088666564 hasConcept C178790620 @default.
- W2088666564 hasConcept C185424724 @default.
- W2088666564 hasConcept C185592680 @default.
- W2088666564 hasConcept C191897082 @default.