Matches in SemOpenAlex for { <https://semopenalex.org/work/W2086466890> ?p ?o ?g. }
- W2086466890 endingPage "769" @default.
- W2086466890 startingPage "759" @default.
- W2086466890 abstract "Geometrical structures of the investigated endohedral metallofullerenes Sc3N@C2n (2n = 68, 70, 78, and 80) were optimized at the B3LYP/6-31G* level. The analyses of electronic structures display that the contribution of fullerene cage to the lowest unoccupied molecular orbital decreases as the cage size increases. Based on the optimized structures, the time-dependent density functional theory combined with the sum-over-states method was used to investigate their nonlinear optical properties. Calculated third-order polarizabilities γ and two-photon absorption (TPA) cross-section δ do not present the monotone variation with the size of fullerene cage, with largest γ of 0.48 × 10−34 esu for Sc3N@C78 in static state, and largest δ of 12.374 GM for Sc3N@C70 in the wavelength of 902.5 nm. However, the obtained TPA resonant peaks shift red with the size of fullerene cage. By analyzing the electronic origin of the third-order optical properties, it is found that the charge transfers from the fullerene cage to the encapsulated Sc3N cluster make important contributions to the studied properties. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011" @default.
- W2086466890 created "2016-06-24" @default.
- W2086466890 creator A5033818348 @default.
- W2086466890 creator A5075962208 @default.
- W2086466890 creator A5077858035 @default.
- W2086466890 creator A5081398370 @default.
- W2086466890 creator A5084030481 @default.
- W2086466890 date "2011-04-04" @default.
- W2086466890 modified "2023-10-16" @default.
- W2086466890 title "Effect of cage size on the third-order optical properties of endohedral metallofullerenes Sc3 N@C2n (2n = 68, 70, 78, and 80): A theoretical study" @default.
- W2086466890 cites W1494168269 @default.
- W2086466890 cites W1674015533 @default.
- W2086466890 cites W1965383041 @default.
- W2086466890 cites W1966911130 @default.
- W2086466890 cites W1968927774 @default.
- W2086466890 cites W1973296730 @default.
- W2086466890 cites W1980139832 @default.
- W2086466890 cites W2011733622 @default.
- W2086466890 cites W2012781857 @default.
- W2086466890 cites W2017531629 @default.
- W2086466890 cites W2021187273 @default.
- W2086466890 cites W2023271753 @default.
- W2086466890 cites W2026737684 @default.
- W2086466890 cites W2029688389 @default.
- W2086466890 cites W2039620017 @default.
- W2086466890 cites W2044726259 @default.
- W2086466890 cites W2055788645 @default.
- W2086466890 cites W2057937320 @default.
- W2086466890 cites W2058398316 @default.
- W2086466890 cites W2061784864 @default.
- W2086466890 cites W2063663126 @default.
- W2086466890 cites W2064311910 @default.
- W2086466890 cites W2064766475 @default.
- W2086466890 cites W2065650357 @default.
- W2086466890 cites W2066611415 @default.
- W2086466890 cites W2068228867 @default.
- W2086466890 cites W2076500339 @default.
- W2086466890 cites W2086626782 @default.
- W2086466890 cites W2091667991 @default.
- W2086466890 cites W2100643402 @default.
- W2086466890 cites W2101852467 @default.
- W2086466890 cites W2106824077 @default.
- W2086466890 cites W2134909467 @default.
- W2086466890 cites W2143981217 @default.
- W2086466890 cites W2158649545 @default.
- W2086466890 cites W2158744361 @default.
- W2086466890 cites W2950119123 @default.
- W2086466890 doi "https://doi.org/10.1002/qua.23045" @default.
- W2086466890 hasPublicationYear "2011" @default.
- W2086466890 type Work @default.
- W2086466890 sameAs 2086466890 @default.
- W2086466890 citedByCount "4" @default.
- W2086466890 countsByYear W20864668902012 @default.
- W2086466890 countsByYear W20864668902013 @default.
- W2086466890 countsByYear W20864668902015 @default.
- W2086466890 countsByYear W20864668902016 @default.
- W2086466890 crossrefType "journal-article" @default.
- W2086466890 hasAuthorship W2086466890A5033818348 @default.
- W2086466890 hasAuthorship W2086466890A5075962208 @default.
- W2086466890 hasAuthorship W2086466890A5077858035 @default.
- W2086466890 hasAuthorship W2086466890A5081398370 @default.
- W2086466890 hasAuthorship W2086466890A5084030481 @default.
- W2086466890 hasConcept C114614502 @default.
- W2086466890 hasConcept C147597530 @default.
- W2086466890 hasConcept C147789679 @default.
- W2086466890 hasConcept C152365726 @default.
- W2086466890 hasConcept C160272327 @default.
- W2086466890 hasConcept C162862793 @default.
- W2086466890 hasConcept C164866538 @default.
- W2086466890 hasConcept C17525397 @default.
- W2086466890 hasConcept C178790620 @default.
- W2086466890 hasConcept C185592680 @default.
- W2086466890 hasConcept C192562407 @default.
- W2086466890 hasConcept C199360897 @default.
- W2086466890 hasConcept C22994065 @default.
- W2086466890 hasConcept C3017540586 @default.
- W2086466890 hasConcept C33923547 @default.
- W2086466890 hasConcept C41008148 @default.
- W2086466890 hasConcept C41999313 @default.
- W2086466890 hasConcept C45474811 @default.
- W2086466890 hasConcept C52859227 @default.
- W2086466890 hasConcept C86025842 @default.
- W2086466890 hasConceptScore W2086466890C114614502 @default.
- W2086466890 hasConceptScore W2086466890C147597530 @default.
- W2086466890 hasConceptScore W2086466890C147789679 @default.
- W2086466890 hasConceptScore W2086466890C152365726 @default.
- W2086466890 hasConceptScore W2086466890C160272327 @default.
- W2086466890 hasConceptScore W2086466890C162862793 @default.
- W2086466890 hasConceptScore W2086466890C164866538 @default.
- W2086466890 hasConceptScore W2086466890C17525397 @default.
- W2086466890 hasConceptScore W2086466890C178790620 @default.
- W2086466890 hasConceptScore W2086466890C185592680 @default.
- W2086466890 hasConceptScore W2086466890C192562407 @default.
- W2086466890 hasConceptScore W2086466890C199360897 @default.
- W2086466890 hasConceptScore W2086466890C22994065 @default.
- W2086466890 hasConceptScore W2086466890C3017540586 @default.
- W2086466890 hasConceptScore W2086466890C33923547 @default.
- W2086466890 hasConceptScore W2086466890C41008148 @default.