FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2004368424> ?p ?o ?g. }

• W2004368424 endingPage "10603" @default.
• W2004368424 startingPage "10597" @default.
• W2004368424 abstract "We have conducted a density functional theory investigation into the gas-phase reactivity of small gold cluster ions in the interest of understanding gold cluster reactivity in several catalytic systems. Previously unreported geometries for Au9− and Au10− anions are obtained and reported from geometry optimizations. Predicted values of the vertical detachment energy match well with experiment, as does a rough simulation of its ultraviolet photoelectron spectrum—we found that comparison of predicted spectra with experimental data is a more sensitive analysis of geometry differences. Several binding sites for O2 with different energies are identified on Au10−, but we show that the strongest binding site and orientation is predicted by frontier orbital theory. In addition, weakly stable adsorbed states for O2 on the anion clusters Au9−, Au10−, and Au11− are predicted in agreement with frontier orbital theory. The calculated binding energies are consistent with the experimentally observed patterns in adsorption of O2 on anionic Au clusters. The binding energy for O2 to Au10− was calculated to be 19 kcal/mol, higher than for O2 to either Au9− (4 kcal/mol) or Au11− (5 kcal/mol), and the calculated O–O bond length was found to increase from its gas-phase value of 1.27 angstroms to 1.38 angstroms when adsorbed on the Au10− cluster, approaching the calculated bond length of 1.41 angstroms for the gas-phase superoxide ion O2−." @default.
• W2004368424 created "2016-06-24" @default.
• W2004368424 creator A5002082000 @default.
• W2004368424 creator A5010630640 @default.
• W2004368424 creator A5060645439 @default.
• W2004368424 date "2002-12-15" @default.
• W2004368424 modified "2023-09-26" @default.
• W2004368424 title "Density functional theory investigation of gold cluster geometry and gas-phase reactivity with O2" @default.
• W2004368424 cites W196092285 @default.
• W2004368424 cites W1966182479 @default.
• W2004368424 cites W1967339468 @default.
• W2004368424 cites W1970148666 @default.
• W2004368424 cites W1976184032 @default.
• W2004368424 cites W1982714720 @default.
• W2004368424 cites W2000978725 @default.
• W2004368424 cites W2010165636 @default.
• W2004368424 cites W2013280577 @default.
• W2004368424 cites W2016632908 @default.
• W2004368424 cites W2029338118 @default.
• W2004368424 cites W2031087775 @default.
• W2004368424 cites W2033830521 @default.
• W2004368424 cites W2044490585 @default.
• W2004368424 cites W2045216963 @default.
• W2004368424 cites W2046107575 @default.
• W2004368424 cites W2052069808 @default.
• W2004368424 cites W2056319595 @default.
• W2004368424 cites W2068617439 @default.
• W2004368424 cites W2070247802 @default.
• W2004368424 cites W2092141138 @default.
• W2004368424 cites W2145413612 @default.
• W2004368424 doi "https://doi.org/10.1063/1.1520137" @default.
• W2004368424 hasPublicationYear "2002" @default.
• W2004368424 type Work @default.
• W2004368424 sameAs 2004368424 @default.
• W2004368424 citedByCount "98" @default.
• W2004368424 countsByYear W20043684242012 @default.
• W2004368424 countsByYear W20043684242013 @default.
• W2004368424 countsByYear W20043684242014 @default.
• W2004368424 countsByYear W20043684242015 @default.
• W2004368424 countsByYear W20043684242016 @default.
• W2004368424 countsByYear W20043684242017 @default.
• W2004368424 countsByYear W20043684242018 @default.
• W2004368424 countsByYear W20043684242019 @default.
• W2004368424 countsByYear W20043684242020 @default.
• W2004368424 countsByYear W20043684242021 @default.
• W2004368424 countsByYear W20043684242022 @default.
• W2004368424 crossrefType "journal-article" @default.
• W2004368424 hasAuthorship W2004368424A5002082000 @default.
• W2004368424 hasAuthorship W2004368424A5010630640 @default.
• W2004368424 hasAuthorship W2004368424A5060645439 @default.
• W2004368424 hasConcept C115624301 @default.
• W2004368424 hasConcept C121332964 @default.
• W2004368424 hasConcept C139358910 @default.
• W2004368424 hasConcept C142724271 @default.
• W2004368424 hasConcept C145148216 @default.
• W2004368424 hasConcept C147597530 @default.
• W2004368424 hasConcept C147789679 @default.
• W2004368424 hasConcept C150394285 @default.
• W2004368424 hasConcept C152365726 @default.
• W2004368424 hasConcept C155860418 @default.
• W2004368424 hasConcept C164866538 @default.
• W2004368424 hasConcept C178790620 @default.
• W2004368424 hasConcept C184779094 @default.
• W2004368424 hasConcept C185592680 @default.
• W2004368424 hasConcept C199360897 @default.
• W2004368424 hasConcept C204787440 @default.
• W2004368424 hasConcept C2776910235 @default.
• W2004368424 hasConcept C32909587 @default.
• W2004368424 hasConcept C41008148 @default.
• W2004368424 hasConcept C44280652 @default.
• W2004368424 hasConcept C71924100 @default.
• W2004368424 hasConcept C8010536 @default.
• W2004368424 hasConcept C93282013 @default.
• W2004368424 hasConceptScore W2004368424C115624301 @default.
• W2004368424 hasConceptScore W2004368424C121332964 @default.
• W2004368424 hasConceptScore W2004368424C139358910 @default.
• W2004368424 hasConceptScore W2004368424C142724271 @default.
• W2004368424 hasConceptScore W2004368424C145148216 @default.
• W2004368424 hasConceptScore W2004368424C147597530 @default.
• W2004368424 hasConceptScore W2004368424C147789679 @default.
• W2004368424 hasConceptScore W2004368424C150394285 @default.
• W2004368424 hasConceptScore W2004368424C152365726 @default.
• W2004368424 hasConceptScore W2004368424C155860418 @default.
• W2004368424 hasConceptScore W2004368424C164866538 @default.
• W2004368424 hasConceptScore W2004368424C178790620 @default.
• W2004368424 hasConceptScore W2004368424C184779094 @default.
• W2004368424 hasConceptScore W2004368424C185592680 @default.
• W2004368424 hasConceptScore W2004368424C199360897 @default.
• W2004368424 hasConceptScore W2004368424C204787440 @default.
• W2004368424 hasConceptScore W2004368424C2776910235 @default.
• W2004368424 hasConceptScore W2004368424C32909587 @default.
• W2004368424 hasConceptScore W2004368424C41008148 @default.
• W2004368424 hasConceptScore W2004368424C44280652 @default.
• W2004368424 hasConceptScore W2004368424C71924100 @default.
• W2004368424 hasConceptScore W2004368424C8010536 @default.
• W2004368424 hasConceptScore W2004368424C93282013 @default.
• W2004368424 hasIssue "23" @default.
• W2004368424 hasLocation W20043684241 @default.

• next