Matches in SemOpenAlex for { <https://semopenalex.org/work/W2938473998> ?p ?o ?g. }
Showing items 1 to 83 of
83
with 100 items per page.
- W2938473998 endingPage "52" @default.
- W2938473998 startingPage "45" @default.
- W2938473998 abstract "This study calculated reactivity parameters of extended graphene (black graphene with D2h symmetry) and boron nitride (h-BN) (white graphene with C2v symmetry), both with dimensions of 1.0 nm2, using the density functional theory (DFT) combined with an HCTH/GGA/DNP methodology. For structural stability, we considered the criterion of obtaining positive eigenvalues in the Hessian matrix. For reactivity parameters (chemical potential, chemical hardness, gap, and electrophilic index), the HOMO and LUMO molecular orbitals were considered. Furthermore, the molecular density of states (DOS) and electrical and electronic properties were reported. The results indicate that white graphene is much more stable, but also more reactive than black graphene. This is due to the values obtained for chemical hardness (1.157 eV and 0.329 eV, respectively), chemical potential (2.39 eV and 3.85 eV, respectively), and gap (2.313 eV and 0.657 eV, respectively). The electrophilic index values indicate that black graphene could adsorb molecules on its surface preferentially through physisorption (e = 0.0 eV), while white graphene could be more suitable for chemisorption given the observed non-zero values (e = 0.28 eV)." @default.
- W2938473998 created "2019-04-25" @default.
- W2938473998 creator A5002890687 @default.
- W2938473998 creator A5017178012 @default.
- W2938473998 creator A5045217614 @default.
- W2938473998 creator A5067502318 @default.
- W2938473998 date "2016-05-16" @default.
- W2938473998 modified "2023-09-27" @default.
- W2938473998 title "REACTIVITY PARAMETERS OF BLACK GRAPHENE VS. WHITE GRAPHENE WITH DIMENSIONS OF 1.0 NM2: A COMPUTATIONAL QUANTUM CHEMISTRY STUDY" @default.
- W2938473998 hasPublicationYear "2016" @default.
- W2938473998 type Work @default.
- W2938473998 sameAs 2938473998 @default.
- W2938473998 citedByCount "0" @default.
- W2938473998 crossrefType "journal-article" @default.
- W2938473998 hasAuthorship W2938473998A5002890687 @default.
- W2938473998 hasAuthorship W2938473998A5017178012 @default.
- W2938473998 hasAuthorship W2938473998A5045217614 @default.
- W2938473998 hasAuthorship W2938473998A5067502318 @default.
- W2938473998 hasConcept C14158195 @default.
- W2938473998 hasConcept C147597530 @default.
- W2938473998 hasConcept C147789679 @default.
- W2938473998 hasConcept C150394285 @default.
- W2938473998 hasConcept C152365726 @default.
- W2938473998 hasConcept C159467904 @default.
- W2938473998 hasConcept C171250308 @default.
- W2938473998 hasConcept C178790620 @default.
- W2938473998 hasConcept C181966813 @default.
- W2938473998 hasConcept C185592680 @default.
- W2938473998 hasConcept C192562407 @default.
- W2938473998 hasConcept C2780050857 @default.
- W2938473998 hasConcept C2780243435 @default.
- W2938473998 hasConcept C30080830 @default.
- W2938473998 hasConcept C32909587 @default.
- W2938473998 hasConcept C33790079 @default.
- W2938473998 hasConcept C49040817 @default.
- W2938473998 hasConceptScore W2938473998C14158195 @default.
- W2938473998 hasConceptScore W2938473998C147597530 @default.
- W2938473998 hasConceptScore W2938473998C147789679 @default.
- W2938473998 hasConceptScore W2938473998C150394285 @default.
- W2938473998 hasConceptScore W2938473998C152365726 @default.
- W2938473998 hasConceptScore W2938473998C159467904 @default.
- W2938473998 hasConceptScore W2938473998C171250308 @default.
- W2938473998 hasConceptScore W2938473998C178790620 @default.
- W2938473998 hasConceptScore W2938473998C181966813 @default.
- W2938473998 hasConceptScore W2938473998C185592680 @default.
- W2938473998 hasConceptScore W2938473998C192562407 @default.
- W2938473998 hasConceptScore W2938473998C2780050857 @default.
- W2938473998 hasConceptScore W2938473998C2780243435 @default.
- W2938473998 hasConceptScore W2938473998C30080830 @default.
- W2938473998 hasConceptScore W2938473998C32909587 @default.
- W2938473998 hasConceptScore W2938473998C33790079 @default.
- W2938473998 hasConceptScore W2938473998C49040817 @default.
- W2938473998 hasIssue "2" @default.
- W2938473998 hasLocation W29384739981 @default.
- W2938473998 hasOpenAccess W2938473998 @default.
- W2938473998 hasPrimaryLocation W29384739981 @default.
- W2938473998 hasRelatedWork W1493652613 @default.
- W2938473998 hasRelatedWork W1987535810 @default.
- W2938473998 hasRelatedWork W2035119909 @default.
- W2938473998 hasRelatedWork W2059965302 @default.
- W2938473998 hasRelatedWork W2065128298 @default.
- W2938473998 hasRelatedWork W2120648322 @default.
- W2938473998 hasRelatedWork W2166210013 @default.
- W2938473998 hasRelatedWork W2186518151 @default.
- W2938473998 hasRelatedWork W2310822989 @default.
- W2938473998 hasRelatedWork W2606993154 @default.
- W2938473998 hasRelatedWork W2937017942 @default.
- W2938473998 hasRelatedWork W2949958034 @default.
- W2938473998 hasRelatedWork W2973065774 @default.
- W2938473998 hasRelatedWork W2977452709 @default.
- W2938473998 hasRelatedWork W2999493247 @default.
- W2938473998 hasRelatedWork W3009962956 @default.
- W2938473998 hasRelatedWork W3093163314 @default.
- W2938473998 hasRelatedWork W3106093021 @default.
- W2938473998 hasRelatedWork W3108410310 @default.
- W2938473998 hasRelatedWork W3138717141 @default.
- W2938473998 hasVolume "12" @default.
- W2938473998 isParatext "false" @default.
- W2938473998 isRetracted "false" @default.
- W2938473998 magId "2938473998" @default.
- W2938473998 workType "article" @default.