Matches in SemOpenAlex for { <https://semopenalex.org/work/W2022237609> ?p ?o ?g. }
- W2022237609 endingPage "12943" @default.
- W2022237609 startingPage "12938" @default.
- W2022237609 abstract "Density functional theory is employed to study structure and stability of small neutral vanadium oxide clusters in the gas phase. BPW91/LANL2DZ level of theory is used to obtain structures of VOy (y = 1−5), V2Oy (y = 2−7), V3Oy (y = 4−9), and V4Oy (y = 7−12) clusters. Enthalpies of growth and fragmentation reactions of the lowest energy isomers of vanadium oxide molecules are also obtained to study the stability of neutral vanadium oxide species under oxygen saturated gas-phase conditions. Our results suggest that cyclic and cage-like structures are preferred for the lowest energy isomers of neutral vanadium oxide clusters, and oxygen−oxygen bonds are present for oxygen-rich clusters. Clusters with an odd number of vanadium atoms tend to have low spin ground states, while clusters with even number of vanadium atoms have a variety of spin multiplicities for their ground electronic state. VO2, V2O5, V3O7, and V4O10 are predicted to be the most stable neutral clusters under the oxygen saturated conditions. These results are in agreement with and complement previous gas-phase experimental studies of neutral vanadium oxide clusters." @default.
- W2022237609 created "2016-06-24" @default.
- W2022237609 creator A5035733058 @default.
- W2022237609 creator A5040182383 @default.
- W2022237609 creator A5085925006 @default.
- W2022237609 date "2007-11-16" @default.
- W2022237609 modified "2023-10-17" @default.
- W2022237609 title "Density Functional Theory Study of Small Vanadium Oxide Clusters" @default.
- W2022237609 cites W1493735837 @default.
- W2022237609 cites W1649740459 @default.
- W2022237609 cites W1658848407 @default.
- W2022237609 cites W1969121588 @default.
- W2022237609 cites W1979024403 @default.
- W2022237609 cites W1992139593 @default.
- W2022237609 cites W1997223842 @default.
- W2022237609 cites W2006890705 @default.
- W2022237609 cites W2007164608 @default.
- W2022237609 cites W2008267284 @default.
- W2022237609 cites W2009337602 @default.
- W2022237609 cites W2018884484 @default.
- W2022237609 cites W2022168366 @default.
- W2022237609 cites W2026730431 @default.
- W2022237609 cites W2033558103 @default.
- W2022237609 cites W2036566843 @default.
- W2022237609 cites W2036571308 @default.
- W2022237609 cites W2038602396 @default.
- W2022237609 cites W2044426844 @default.
- W2022237609 cites W2044702592 @default.
- W2022237609 cites W2046002177 @default.
- W2022237609 cites W2049079467 @default.
- W2022237609 cites W2060947071 @default.
- W2022237609 cites W2061398389 @default.
- W2022237609 cites W2063203382 @default.
- W2022237609 cites W2066532108 @default.
- W2022237609 cites W2066879742 @default.
- W2022237609 cites W2067089492 @default.
- W2022237609 cites W2068617439 @default.
- W2022237609 cites W2086957099 @default.
- W2022237609 cites W2091608856 @default.
- W2022237609 cites W2092961121 @default.
- W2022237609 cites W2093334052 @default.
- W2022237609 cites W2100621849 @default.
- W2022237609 cites W2102033601 @default.
- W2022237609 cites W2140402284 @default.
- W2022237609 cites W2169771862 @default.
- W2022237609 cites W2953119754 @default.
- W2022237609 cites W4237374233 @default.
- W2022237609 doi "https://doi.org/10.1021/jp0745844" @default.
- W2022237609 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18004823" @default.
- W2022237609 hasPublicationYear "2007" @default.
- W2022237609 type Work @default.
- W2022237609 sameAs 2022237609 @default.
- W2022237609 citedByCount "62" @default.
- W2022237609 countsByYear W20222376092012 @default.
- W2022237609 countsByYear W20222376092013 @default.
- W2022237609 countsByYear W20222376092014 @default.
- W2022237609 countsByYear W20222376092015 @default.
- W2022237609 countsByYear W20222376092016 @default.
- W2022237609 countsByYear W20222376092017 @default.
- W2022237609 countsByYear W20222376092018 @default.
- W2022237609 countsByYear W20222376092019 @default.
- W2022237609 countsByYear W20222376092021 @default.
- W2022237609 countsByYear W20222376092022 @default.
- W2022237609 countsByYear W20222376092023 @default.
- W2022237609 crossrefType "journal-article" @default.
- W2022237609 hasAuthorship W2022237609A5035733058 @default.
- W2022237609 hasAuthorship W2022237609A5040182383 @default.
- W2022237609 hasAuthorship W2022237609A5085925006 @default.
- W2022237609 hasConcept C111919701 @default.
- W2022237609 hasConcept C147597530 @default.
- W2022237609 hasConcept C152365726 @default.
- W2022237609 hasConcept C159467904 @default.
- W2022237609 hasConcept C178790620 @default.
- W2022237609 hasConcept C179104552 @default.
- W2022237609 hasConcept C185592680 @default.
- W2022237609 hasConcept C191015642 @default.
- W2022237609 hasConcept C2776820632 @default.
- W2022237609 hasConcept C2779851234 @default.
- W2022237609 hasConcept C32909587 @default.
- W2022237609 hasConcept C41008148 @default.
- W2022237609 hasConcept C504678139 @default.
- W2022237609 hasConcept C540031477 @default.
- W2022237609 hasConceptScore W2022237609C111919701 @default.
- W2022237609 hasConceptScore W2022237609C147597530 @default.
- W2022237609 hasConceptScore W2022237609C152365726 @default.
- W2022237609 hasConceptScore W2022237609C159467904 @default.
- W2022237609 hasConceptScore W2022237609C178790620 @default.
- W2022237609 hasConceptScore W2022237609C179104552 @default.
- W2022237609 hasConceptScore W2022237609C185592680 @default.
- W2022237609 hasConceptScore W2022237609C191015642 @default.
- W2022237609 hasConceptScore W2022237609C2776820632 @default.
- W2022237609 hasConceptScore W2022237609C2779851234 @default.
- W2022237609 hasConceptScore W2022237609C32909587 @default.
- W2022237609 hasConceptScore W2022237609C41008148 @default.
- W2022237609 hasConceptScore W2022237609C504678139 @default.
- W2022237609 hasConceptScore W2022237609C540031477 @default.
- W2022237609 hasIssue "50" @default.
- W2022237609 hasLocation W20222376091 @default.