FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2041100468> ?p ?o ?g. }

• W2041100468 endingPage "347" @default.
• W2041100468 startingPage "340" @default.
• W2041100468 abstract "The adsorption of CN on Cu(1 1 1), Ni(1 1 1) and Ni(1 0 0) has been investigated using density functional theory (DFT). While experimental studies of CN on Cu(1 1 1) show the molecular axis to be essentially parallel to the surface, the normally-preferred DFT approach using the generalised gradient approximation (GGA) yields a lowest energy configuration with the C–N axis perpendicular to the surface, although calculations using the local density approximation (LDA) do indicate that the experimental geometry is energetically favoured. The same conclusions are found for CN on Ni(1 1 1); on both surfaces bonding through the N atom is always unfavourable, in contrast to some earlier published results of ab initio calculations for Ni(1 1 1)/CN and Ni(1 0 0)/CN. The different predictions of the GGA and LDA approaches may lie in subtly different relative energies of the CN 5σ and 1π orbitals, a situation somewhat similar to that for CO adsorbed on Pt(1 1 1) which has proved challenging for DFT calculations. On Ni(1 0 0) GGA calculations favour a lying-down species in a hollow site in a geometry rather similar to that found experimentally and in GGA calculations for CN on Ni(1 1 0)." @default.
• W2041100468 created "2016-06-24" @default.
• W2041100468 creator A5035813243 @default.
• W2041100468 creator A5063041032 @default.
• W2041100468 creator A5073003464 @default.
• W2041100468 date "2006-01-01" @default.
• W2041100468 modified "2023-10-18" @default.
• W2041100468 title "Density functional theory investigation of CN on Cu(111), Ni(111) and Ni(100)" @default.
• W2041100468 cites W1973802210 @default.
• W2041100468 cites W1984858919 @default.
• W2041100468 cites W1986179127 @default.
• W2041100468 cites W1990826955 @default.
• W2041100468 cites W1991149034 @default.
• W2041100468 cites W2007116020 @default.
• W2041100468 cites W2017219559 @default.
• W2041100468 cites W2018093967 @default.
• W2041100468 cites W2018478547 @default.
• W2041100468 cites W2021683256 @default.
• W2041100468 cites W2023723657 @default.
• W2041100468 cites W2030582590 @default.
• W2041100468 cites W2031693952 @default.
• W2041100468 cites W2044313242 @default.
• W2041100468 cites W2048950646 @default.
• W2041100468 cites W2055780818 @default.
• W2041100468 cites W2061012940 @default.
• W2041100468 cites W2061854842 @default.
• W2041100468 cites W2062323073 @default.
• W2041100468 cites W2065698794 @default.
• W2041100468 cites W2066922946 @default.
• W2041100468 cites W2067229699 @default.
• W2041100468 cites W2068750873 @default.
• W2041100468 cites W2075614107 @default.
• W2041100468 cites W2082956084 @default.
• W2041100468 cites W2084366116 @default.
• W2041100468 cites W2084914491 @default.
• W2041100468 cites W2087102931 @default.
• W2041100468 cites W2090744800 @default.
• W2041100468 cites W2091366707 @default.
• W2041100468 cites W2098432400 @default.
• W2041100468 cites W2224523056 @default.
• W2041100468 doi "https://doi.org/10.1016/j.susc.2005.10.046" @default.
• W2041100468 hasPublicationYear "2006" @default.
• W2041100468 type Work @default.
• W2041100468 sameAs 2041100468 @default.
• W2041100468 citedByCount "13" @default.
• W2041100468 countsByYear W20411004682012 @default.
• W2041100468 countsByYear W20411004682019 @default.
• W2041100468 crossrefType "journal-article" @default.
• W2041100468 hasAuthorship W2041100468A5035813243 @default.
• W2041100468 hasAuthorship W2041100468A5063041032 @default.
• W2041100468 hasAuthorship W2041100468A5073003464 @default.
• W2041100468 hasConcept C121332964 @default.
• W2041100468 hasConcept C147120987 @default.
• W2041100468 hasConcept C147597530 @default.
• W2041100468 hasConcept C147789679 @default.
• W2041100468 hasConcept C149635348 @default.
• W2041100468 hasConcept C150394285 @default.
• W2041100468 hasConcept C152365726 @default.
• W2041100468 hasConcept C178790620 @default.
• W2041100468 hasConcept C183971685 @default.
• W2041100468 hasConcept C184779094 @default.
• W2041100468 hasConcept C185592680 @default.
• W2041100468 hasConcept C189394030 @default.
• W2041100468 hasConcept C2524010 @default.
• W2041100468 hasConcept C2776799497 @default.
• W2041100468 hasConcept C2781442258 @default.
• W2041100468 hasConcept C32909587 @default.
• W2041100468 hasConcept C33923547 @default.
• W2041100468 hasConcept C41008148 @default.
• W2041100468 hasConcept C41999313 @default.
• W2041100468 hasConcept C58312451 @default.
• W2041100468 hasConcept C62520636 @default.
• W2041100468 hasConcept C8010536 @default.
• W2041100468 hasConcept C9249130 @default.
• W2041100468 hasConceptScore W2041100468C121332964 @default.
• W2041100468 hasConceptScore W2041100468C147120987 @default.
• W2041100468 hasConceptScore W2041100468C147597530 @default.
• W2041100468 hasConceptScore W2041100468C147789679 @default.
• W2041100468 hasConceptScore W2041100468C149635348 @default.
• W2041100468 hasConceptScore W2041100468C150394285 @default.
• W2041100468 hasConceptScore W2041100468C152365726 @default.
• W2041100468 hasConceptScore W2041100468C178790620 @default.
• W2041100468 hasConceptScore W2041100468C183971685 @default.
• W2041100468 hasConceptScore W2041100468C184779094 @default.
• W2041100468 hasConceptScore W2041100468C185592680 @default.
• W2041100468 hasConceptScore W2041100468C189394030 @default.
• W2041100468 hasConceptScore W2041100468C2524010 @default.
• W2041100468 hasConceptScore W2041100468C2776799497 @default.
• W2041100468 hasConceptScore W2041100468C2781442258 @default.
• W2041100468 hasConceptScore W2041100468C32909587 @default.
• W2041100468 hasConceptScore W2041100468C33923547 @default.
• W2041100468 hasConceptScore W2041100468C41008148 @default.
• W2041100468 hasConceptScore W2041100468C41999313 @default.
• W2041100468 hasConceptScore W2041100468C58312451 @default.
• W2041100468 hasConceptScore W2041100468C62520636 @default.
• W2041100468 hasConceptScore W2041100468C8010536 @default.
• W2041100468 hasConceptScore W2041100468C9249130 @default.
• W2041100468 hasIssue "2" @default.

• next