Matches in SemOpenAlex for { <https://semopenalex.org/work/W2754486264> ?p ?o ?g. }
- W2754486264 endingPage "21438" @default.
- W2754486264 startingPage "21430" @default.
- W2754486264 abstract "Graphdiyne is formed by two acetylene bonds conjugatively connecting two phenyl rings, which then extend to a sizable two-dimensional structure. In this work, a molecular size-dependent C≡C stretching vibrational transition intensity is predicted by density functional theory in graphdiyne; in particular, the strongest infrared-active transition is enhanced in intensity by a factor of as high as 2190 from phenyl-acetylenic dimer to graphdiynic 46-mer, showing ca. 300 times enhancement per acetylene bond on average, examined at the level of B3LYP/6-31G*. Such an enhancement of vibrational transition intensity is caused by intramolecular electronic delocalization that gives rise to an enlarged transition dipole moment as well as by intramolecular vibrational delocalization that gives rise to intensity borrowing in such two-dimensionally conjugated graphdiyne molecular sheets. The enhancement is found to be diminished in defected graphdiynes. The results suggest that the periodically appearing C≡C bond may be used as a vibrational spectroscopic marker for assessing the size of perfect graphdiyne oligomers, and the characteristic C≡C stretching absorption can potentially be used to differentiate perfect graphdiyne sheets from defected ones." @default.
- W2754486264 created "2017-09-25" @default.
- W2754486264 creator A5010954184 @default.
- W2754486264 creator A5023372230 @default.
- W2754486264 date "2017-09-25" @default.
- W2754486264 modified "2023-10-15" @default.
- W2754486264 title "Vibrational Characterization of Two-Dimensional Graphdiyne Sheets" @default.
- W2754486264 cites W11476871 @default.
- W2754486264 cites W1582185348 @default.
- W2754486264 cites W1601014825 @default.
- W2754486264 cites W1770977891 @default.
- W2754486264 cites W1884740225 @default.
- W2754486264 cites W1934853983 @default.
- W2754486264 cites W1967883617 @default.
- W2754486264 cites W1968736402 @default.
- W2754486264 cites W1970024214 @default.
- W2754486264 cites W1973570873 @default.
- W2754486264 cites W1978077704 @default.
- W2754486264 cites W1979653334 @default.
- W2754486264 cites W1991631301 @default.
- W2754486264 cites W1996432137 @default.
- W2754486264 cites W2002524984 @default.
- W2754486264 cites W2005284090 @default.
- W2754486264 cites W2010609040 @default.
- W2754486264 cites W2018360935 @default.
- W2754486264 cites W2018858346 @default.
- W2754486264 cites W2021471894 @default.
- W2754486264 cites W2026975368 @default.
- W2754486264 cites W2030194978 @default.
- W2754486264 cites W2031643986 @default.
- W2754486264 cites W2038583777 @default.
- W2754486264 cites W2041262562 @default.
- W2754486264 cites W2048116550 @default.
- W2754486264 cites W2051160294 @default.
- W2754486264 cites W2051671918 @default.
- W2754486264 cites W2053816841 @default.
- W2754486264 cites W2058122340 @default.
- W2754486264 cites W2067412557 @default.
- W2754486264 cites W2067604227 @default.
- W2754486264 cites W2068307853 @default.
- W2754486264 cites W2070524007 @default.
- W2754486264 cites W2073223588 @default.
- W2754486264 cites W2074872090 @default.
- W2754486264 cites W2075140838 @default.
- W2754486264 cites W2076942060 @default.
- W2754486264 cites W2078156622 @default.
- W2754486264 cites W2081398391 @default.
- W2754486264 cites W2086912325 @default.
- W2754486264 cites W2088245140 @default.
- W2754486264 cites W2093914988 @default.
- W2754486264 cites W2132525235 @default.
- W2754486264 cites W2132973398 @default.
- W2754486264 cites W2150379209 @default.
- W2754486264 cites W2162806030 @default.
- W2754486264 cites W2169411269 @default.
- W2754486264 cites W2169578803 @default.
- W2754486264 cites W2202487070 @default.
- W2754486264 cites W2295326161 @default.
- W2754486264 cites W2316229497 @default.
- W2754486264 cites W2321774061 @default.
- W2754486264 cites W2322688620 @default.
- W2754486264 cites W2326190435 @default.
- W2754486264 cites W2335548734 @default.
- W2754486264 cites W2416839441 @default.
- W2754486264 cites W2477536041 @default.
- W2754486264 cites W2520411162 @default.
- W2754486264 cites W2525937005 @default.
- W2754486264 cites W2529425015 @default.
- W2754486264 cites W2531719295 @default.
- W2754486264 cites W2561562898 @default.
- W2754486264 cites W2574193311 @default.
- W2754486264 cites W2574897748 @default.
- W2754486264 cites W2584286971 @default.
- W2754486264 cites W2592058745 @default.
- W2754486264 cites W2602600633 @default.
- W2754486264 cites W2603579978 @default.
- W2754486264 cites W2949084809 @default.
- W2754486264 doi "https://doi.org/10.1021/acs.jpcc.7b06390" @default.
- W2754486264 hasPublicationYear "2017" @default.
- W2754486264 type Work @default.
- W2754486264 sameAs 2754486264 @default.
- W2754486264 citedByCount "16" @default.
- W2754486264 countsByYear W27544862642018 @default.
- W2754486264 countsByYear W27544862642019 @default.
- W2754486264 countsByYear W27544862642020 @default.
- W2754486264 countsByYear W27544862642021 @default.
- W2754486264 countsByYear W27544862642022 @default.
- W2754486264 countsByYear W27544862642023 @default.
- W2754486264 crossrefType "journal-article" @default.
- W2754486264 hasAuthorship W2754486264A5010954184 @default.
- W2754486264 hasAuthorship W2754486264A5023372230 @default.
- W2754486264 hasConcept C112613896 @default.
- W2754486264 hasConcept C120665830 @default.
- W2754486264 hasConcept C121332964 @default.
- W2754486264 hasConcept C147597530 @default.
- W2754486264 hasConcept C152365726 @default.
- W2754486264 hasConcept C158355884 @default.
- W2754486264 hasConcept C173523689 @default.