Matches in SemOpenAlex for { <https://semopenalex.org/work/W1984122023> ?p ?o ?g. }
- W1984122023 endingPage "208" @default.
- W1984122023 startingPage "203" @default.
- W1984122023 abstract "In this work, first-principles modeling techniques are used to investigate the mechanism(s) of adsorption of molecular oxygen on the GaAs(0 0 1)-(2 × 4) surface. The reaction of adsorption was modeled using ab-initio molecular dynamics at constant temperature for two thermal regimes, i.e. 300 K and 680 K, respectively. The resulting adsorbate configurations were relaxed using density functional theory and the adsorption energies were subsequently computed. Our results suggest a dominant mechanism of adsorption described by molecular dissociation, followed by oxygen insertion in the Ga–As bonds, bridging Ga–O–As chemical bonds. The electronic properties of the clean reconstructed GaAs(0 0 1) surface and the ones obtained after O2 adsorption were computed. It is found that for the most stable adsorbate configuration, where oxygen is incorporated in a Ga–O–As unit, the associated density of electronic states is free of defect levels within the GaAs band gap region." @default.
- W1984122023 created "2016-06-24" @default.
- W1984122023 creator A5034060436 @default.
- W1984122023 creator A5039212753 @default.
- W1984122023 creator A5050889627 @default.
- W1984122023 creator A5053777799 @default.
- W1984122023 creator A5060006747 @default.
- W1984122023 creator A5072100491 @default.
- W1984122023 creator A5089857324 @default.
- W1984122023 date "2009-01-01" @default.
- W1984122023 modified "2023-10-03" @default.
- W1984122023 title "Adsorption of molecular oxygen on the reconstructed β2(2×4)-GaAs(001) surface: A first-principles study" @default.
- W1984122023 cites W1969799560 @default.
- W1984122023 cites W1970512969 @default.
- W1984122023 cites W1972355023 @default.
- W1984122023 cites W1979239786 @default.
- W1984122023 cites W1996653433 @default.
- W1984122023 cites W1999371513 @default.
- W1984122023 cites W2003642535 @default.
- W1984122023 cites W2004413286 @default.
- W1984122023 cites W2007566610 @default.
- W1984122023 cites W2017128337 @default.
- W1984122023 cites W2017196167 @default.
- W1984122023 cites W2017425597 @default.
- W1984122023 cites W2018374841 @default.
- W1984122023 cites W2026381000 @default.
- W1984122023 cites W2026686533 @default.
- W1984122023 cites W2026907619 @default.
- W1984122023 cites W2027559198 @default.
- W1984122023 cites W2036113194 @default.
- W1984122023 cites W2041638382 @default.
- W1984122023 cites W2044747569 @default.
- W1984122023 cites W2045227029 @default.
- W1984122023 cites W2045596260 @default.
- W1984122023 cites W2046001409 @default.
- W1984122023 cites W2057190878 @default.
- W1984122023 cites W2063343185 @default.
- W1984122023 cites W2067564603 @default.
- W1984122023 cites W2070986229 @default.
- W1984122023 cites W2079406475 @default.
- W1984122023 cites W2088343380 @default.
- W1984122023 cites W2089500378 @default.
- W1984122023 cites W2098432400 @default.
- W1984122023 cites W2126657194 @default.
- W1984122023 cites W2151800339 @default.
- W1984122023 cites W2164657612 @default.
- W1984122023 cites W2168064661 @default.
- W1984122023 cites W4319721064 @default.
- W1984122023 doi "https://doi.org/10.1016/j.susc.2008.11.002" @default.
- W1984122023 hasPublicationYear "2009" @default.
- W1984122023 type Work @default.
- W1984122023 sameAs 1984122023 @default.
- W1984122023 citedByCount "33" @default.
- W1984122023 countsByYear W19841220232012 @default.
- W1984122023 countsByYear W19841220232013 @default.
- W1984122023 countsByYear W19841220232014 @default.
- W1984122023 countsByYear W19841220232015 @default.
- W1984122023 countsByYear W19841220232017 @default.
- W1984122023 countsByYear W19841220232018 @default.
- W1984122023 countsByYear W19841220232019 @default.
- W1984122023 countsByYear W19841220232020 @default.
- W1984122023 countsByYear W19841220232021 @default.
- W1984122023 countsByYear W19841220232022 @default.
- W1984122023 countsByYear W19841220232023 @default.
- W1984122023 crossrefType "journal-article" @default.
- W1984122023 hasAuthorship W1984122023A5034060436 @default.
- W1984122023 hasAuthorship W1984122023A5039212753 @default.
- W1984122023 hasAuthorship W1984122023A5050889627 @default.
- W1984122023 hasAuthorship W1984122023A5053777799 @default.
- W1984122023 hasAuthorship W1984122023A5060006747 @default.
- W1984122023 hasAuthorship W1984122023A5072100491 @default.
- W1984122023 hasAuthorship W1984122023A5089857324 @default.
- W1984122023 hasConcept C102931765 @default.
- W1984122023 hasConcept C147597530 @default.
- W1984122023 hasConcept C147789679 @default.
- W1984122023 hasConcept C150394285 @default.
- W1984122023 hasConcept C152365726 @default.
- W1984122023 hasConcept C159467904 @default.
- W1984122023 hasConcept C178790620 @default.
- W1984122023 hasConcept C185592680 @default.
- W1984122023 hasConcept C192562407 @default.
- W1984122023 hasConcept C20885615 @default.
- W1984122023 hasConcept C2524010 @default.
- W1984122023 hasConcept C2776799497 @default.
- W1984122023 hasConcept C2781442258 @default.
- W1984122023 hasConcept C32909587 @default.
- W1984122023 hasConcept C33790079 @default.
- W1984122023 hasConcept C33923547 @default.
- W1984122023 hasConcept C540031477 @default.
- W1984122023 hasConcept C59593255 @default.
- W1984122023 hasConcept C86025842 @default.
- W1984122023 hasConceptScore W1984122023C102931765 @default.
- W1984122023 hasConceptScore W1984122023C147597530 @default.
- W1984122023 hasConceptScore W1984122023C147789679 @default.
- W1984122023 hasConceptScore W1984122023C150394285 @default.
- W1984122023 hasConceptScore W1984122023C152365726 @default.
- W1984122023 hasConceptScore W1984122023C159467904 @default.
- W1984122023 hasConceptScore W1984122023C178790620 @default.