FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4283170781> ?p ?o ?g. }

• W4283170781 endingPage "110859" @default.
• W4283170781 startingPage "110859" @default.
• W4283170781 abstract "Graphene quantum dots are evolving as a popular novel class of organic nonlinear optical (NLO) materials, with applications in optoelectronics, nanocomposites, and many other areas. Tetragonal graphene quantum dots (T-GQDs) doped with superalkalis (Li3O, Li4N) and superhalogens (BeF3, BF4) have been investigated here with regard to their geometrical, thermodynamic, electronic, and NLO properties by means of density functional theory (DFT) calculations at the B3LYP level. Computational studies reflect the high stability of these complexes, and indicate interaction with the dopants at the top of a cavity. Interaction energies of dopant molecules suggest the feasibility of their complexation on a T-GQD sheet, with an isomer of BF4@T-GQD showing the highest interaction energy (Eint) of −97.15 kcal mol−1. HOMO-LUMO energy gaps (EH-L) yield the lowest band gap (0.23 eV) for an isomer of Li3[email protected], which in turn enhances the NLO response. A significant increase in NLO response is noted for all of the reported complexes, particularly for superalkali-doped Li4[email protected], which displays a first hyperpolarizability (βo) of 4.5 × 104 a.u. Moreover, absorption phenomena prove that the resultant complexes retain viable deep-ultraviolet (UV) transparency. Natural bond order (NBO) and density of states (DOS) analyses further verify charge transfer and the establishment of new states in the complexes. All of the results manifest the distinction of superalkali- and superhalogen-doping on T-GQD, with superalkali being an electron-donating entity and superhalogen showing electron-withdrawing behavior. We conclude that superalkali-doped Li4[email protected] and superhalogen-doped BF4@T-GQD complexes (isomers f and l) may serve as excellent alternatives to current NLO materials. Hence, this study may pave the way for the fabrication of thermally stable graphene quantum dot complexes as valuable precursors for highly efficient NLO materials." @default.
• W4283170781 created "2022-06-21" @default.
• W4283170781 creator A5002075441 @default.
• W4283170781 creator A5009303054 @default.
• W4283170781 creator A5027838773 @default.
• W4283170781 creator A5037474094 @default.
• W4283170781 creator A5049245303 @default.
• W4283170781 creator A5052198699 @default.
• W4283170781 creator A5054889050 @default.
• W4283170781 date "2022-10-01" @default.
• W4283170781 modified "2023-09-24" @default.
• W4283170781 title "Doping of superalkali and superhalogen on graphene quantum dot surfaces to enhance nonlinear optical response: An efficient strategy for fabricating novel electro-optical materials" @default.
• W4283170781 cites W1486146194 @default.
• W4283170781 cites W1968327997 @default.
• W4283170781 cites W1976724897 @default.
• W4283170781 cites W1982715630 @default.
• W4283170781 cites W1988335285 @default.
• W4283170781 cites W2000394742 @default.
• W4283170781 cites W2003041060 @default.
• W4283170781 cites W2024355976 @default.
• W4283170781 cites W2029667189 @default.
• W4283170781 cites W2035887397 @default.
• W4283170781 cites W2040055280 @default.
• W4283170781 cites W2064996661 @default.
• W4283170781 cites W2069610895 @default.
• W4283170781 cites W2072146161 @default.
• W4283170781 cites W2084876706 @default.
• W4283170781 cites W2090167565 @default.
• W4283170781 cites W2132525235 @default.
• W4283170781 cites W2321526952 @default.
• W4283170781 cites W2480807983 @default.
• W4283170781 cites W2599051575 @default.
• W4283170781 cites W2604928642 @default.
• W4283170781 cites W2605548149 @default.
• W4283170781 cites W2692515715 @default.
• W4283170781 cites W2736730804 @default.
• W4283170781 cites W2747938266 @default.
• W4283170781 cites W2771536790 @default.
• W4283170781 cites W2782352290 @default.
• W4283170781 cites W2885281183 @default.
• W4283170781 cites W2888381045 @default.
• W4283170781 cites W2899247485 @default.
• W4283170781 cites W2900091070 @default.
• W4283170781 cites W2904600409 @default.
• W4283170781 cites W2925363771 @default.
• W4283170781 cites W2950510463 @default.
• W4283170781 cites W2959104548 @default.
• W4283170781 cites W2971384775 @default.
• W4283170781 cites W2975472810 @default.
• W4283170781 cites W2987497449 @default.
• W4283170781 cites W3002124877 @default.
• W4283170781 cites W3022973919 @default.
• W4283170781 cites W3034526766 @default.
• W4283170781 cites W3036832846 @default.
• W4283170781 cites W3081370512 @default.
• W4283170781 cites W3081873777 @default.
• W4283170781 cites W3112634831 @default.
• W4283170781 cites W3176850156 @default.
• W4283170781 cites W3179239903 @default.
• W4283170781 cites W3202657804 @default.
• W4283170781 cites W4212846604 @default.
• W4283170781 cites W4231649355 @default.
• W4283170781 doi "https://doi.org/10.1016/j.jpcs.2022.110859" @default.
• W4283170781 hasPublicationYear "2022" @default.
• W4283170781 type Work @default.
• W4283170781 citedByCount "13" @default.
• W4283170781 countsByYear W42831707812022 @default.
• W4283170781 countsByYear W42831707812023 @default.
• W4283170781 crossrefType "journal-article" @default.
• W4283170781 hasAuthorship W4283170781A5002075441 @default.
• W4283170781 hasAuthorship W4283170781A5009303054 @default.
• W4283170781 hasAuthorship W4283170781A5027838773 @default.
• W4283170781 hasAuthorship W4283170781A5037474094 @default.
• W4283170781 hasAuthorship W4283170781A5049245303 @default.
• W4283170781 hasAuthorship W4283170781A5052198699 @default.
• W4283170781 hasAuthorship W4283170781A5054889050 @default.
• W4283170781 hasConcept C124657808 @default.
• W4283170781 hasConcept C139287275 @default.
• W4283170781 hasConcept C14158195 @default.
• W4283170781 hasConcept C147597530 @default.
• W4283170781 hasConcept C152365726 @default.
• W4283170781 hasConcept C159467904 @default.
• W4283170781 hasConcept C171250308 @default.
• W4283170781 hasConcept C178790620 @default.
• W4283170781 hasConcept C181966813 @default.
• W4283170781 hasConcept C185592680 @default.
• W4283170781 hasConcept C191952053 @default.
• W4283170781 hasConcept C192562407 @default.
• W4283170781 hasConcept C2780694488 @default.
• W4283170781 hasConcept C2781238429 @default.
• W4283170781 hasConcept C30080830 @default.
• W4283170781 hasConcept C32909587 @default.
• W4283170781 hasConcept C49040817 @default.
• W4283170781 hasConcept C57863236 @default.
• W4283170781 hasConceptScore W4283170781C124657808 @default.
• W4283170781 hasConceptScore W4283170781C139287275 @default.
• W4283170781 hasConceptScore W4283170781C14158195 @default.
• W4283170781 hasConceptScore W4283170781C147597530 @default.

• next