FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2165898566> ?p ?o ?g. }

• W2165898566 endingPage "1388" @default.
• W2165898566 startingPage "1381" @default.
• W2165898566 abstract "We investigate the role of conformational disorder and intermolecular interactions on the electronic structure of amorphous clusters of polyfluorenes. Classical molecular dynamics simulations are used to determine probable molecular geometries and chain packing, and first-principles density functional theory calculations are employed to determine electronic structure and orbital localization properties. Intramolecular and intermolecular effects are disentangled by contrasting results for densely packed oligomer clusters and for ensembles of isolated oligomers with the same intramolecular geometries. Our simulations show that intermolecular disorder allows for nearly planar configurations of interacting fluorenes compared to the isolated molecules. This rationalizes the experimentally detected formation of the planar crystalline morphologies that frequently accompany twisted glassy configurations in fluorene films. The energy gap (HOMO−LUMO gap) significantly decreases for planar configurations. The electron and hole orbital energies are strongly dependent on both torsional angles and intermolecular interactions. This leads to strong localization of electronic states in amorphous polymer aggregates, which is analyzed by examining the respective orbital participation ratios. Notably, the energies of unoccupied levels show stronger dependence on the conformational disorder, compared to that of occupied levels. This results in the more probable formation of trap states near the edge of the conduction band than near the valence band." @default.
• W2165898566 created "2016-06-24" @default.
• W2165898566 creator A5027544565 @default.
• W2165898566 creator A5031771161 @default.
• W2165898566 creator A5036625940 @default.
• W2165898566 creator A5056150849 @default.
• W2165898566 creator A5086955828 @default.
• W2165898566 creator A5087381063 @default.
• W2165898566 creator A5091910309 @default.
• W2165898566 date "2008-06-14" @default.
• W2165898566 modified "2023-09-23" @default.
• W2165898566 title "Electronic Structure of Self-Assembled Amorphous Polyfluorenes" @default.
• W2165898566 cites W1589072593 @default.
• W2165898566 cites W1964426580 @default.
• W2165898566 cites W1969631315 @default.
• W2165898566 cites W1975798198 @default.
• W2165898566 cites W1979612002 @default.
• W2165898566 cites W1982534044 @default.
• W2165898566 cites W1987420790 @default.
• W2165898566 cites W1987567591 @default.
• W2165898566 cites W2001588850 @default.
• W2165898566 cites W2006290863 @default.
• W2165898566 cites W2013514565 @default.
• W2165898566 cites W2015694456 @default.
• W2165898566 cites W2023355724 @default.
• W2165898566 cites W2042339933 @default.
• W2165898566 cites W2046857463 @default.
• W2165898566 cites W2049342023 @default.
• W2165898566 cites W2051707493 @default.
• W2165898566 cites W2052948883 @default.
• W2165898566 cites W2053517948 @default.
• W2165898566 cites W2066629225 @default.
• W2165898566 cites W2069809657 @default.
• W2165898566 cites W2082831220 @default.
• W2165898566 cites W2083222334 @default.
• W2165898566 cites W2084825579 @default.
• W2165898566 cites W2084891484 @default.
• W2165898566 cites W2087585288 @default.
• W2165898566 cites W2109508365 @default.
• W2165898566 cites W2109897644 @default.
• W2165898566 cites W2116567917 @default.
• W2165898566 cites W2117243708 @default.
• W2165898566 cites W2133621311 @default.
• W2165898566 cites W2141517543 @default.
• W2165898566 cites W2951930017 @default.
• W2165898566 doi "https://doi.org/10.1021/nn800204m" @default.
• W2165898566 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19206305" @default.
• W2165898566 hasPublicationYear "2008" @default.
• W2165898566 type Work @default.
• W2165898566 sameAs 2165898566 @default.
• W2165898566 citedByCount "65" @default.
• W2165898566 countsByYear W21658985662012 @default.
• W2165898566 countsByYear W21658985662013 @default.
• W2165898566 countsByYear W21658985662014 @default.
• W2165898566 countsByYear W21658985662015 @default.
• W2165898566 countsByYear W21658985662016 @default.
• W2165898566 countsByYear W21658985662017 @default.
• W2165898566 countsByYear W21658985662018 @default.
• W2165898566 countsByYear W21658985662019 @default.
• W2165898566 countsByYear W21658985662020 @default.
• W2165898566 countsByYear W21658985662021 @default.
• W2165898566 countsByYear W21658985662022 @default.
• W2165898566 countsByYear W21658985662023 @default.
• W2165898566 crossrefType "journal-article" @default.
• W2165898566 hasAuthorship W2165898566A5027544565 @default.
• W2165898566 hasAuthorship W2165898566A5031771161 @default.
• W2165898566 hasAuthorship W2165898566A5036625940 @default.
• W2165898566 hasAuthorship W2165898566A5056150849 @default.
• W2165898566 hasAuthorship W2165898566A5086955828 @default.
• W2165898566 hasAuthorship W2165898566A5087381063 @default.
• W2165898566 hasAuthorship W2165898566A5091910309 @default.
• W2165898566 hasBestOaLocation W21658985662 @default.
• W2165898566 hasConcept C139358910 @default.
• W2165898566 hasConcept C14158195 @default.
• W2165898566 hasConcept C147597530 @default.
• W2165898566 hasConcept C152365726 @default.
• W2165898566 hasConcept C159467904 @default.
• W2165898566 hasConcept C166950319 @default.
• W2165898566 hasConcept C178790620 @default.
• W2165898566 hasConcept C181966813 @default.
• W2165898566 hasConcept C185592680 @default.
• W2165898566 hasConcept C192562407 @default.
• W2165898566 hasConcept C32909587 @default.
• W2165898566 hasConcept C49040817 @default.
• W2165898566 hasConcept C56052488 @default.
• W2165898566 hasConcept C71240020 @default.
• W2165898566 hasConcept C75079739 @default.
• W2165898566 hasConcept C8010536 @default.
• W2165898566 hasConceptScore W2165898566C139358910 @default.
• W2165898566 hasConceptScore W2165898566C14158195 @default.
• W2165898566 hasConceptScore W2165898566C147597530 @default.
• W2165898566 hasConceptScore W2165898566C152365726 @default.
• W2165898566 hasConceptScore W2165898566C159467904 @default.
• W2165898566 hasConceptScore W2165898566C166950319 @default.
• W2165898566 hasConceptScore W2165898566C178790620 @default.
• W2165898566 hasConceptScore W2165898566C181966813 @default.
• W2165898566 hasConceptScore W2165898566C185592680 @default.
• W2165898566 hasConceptScore W2165898566C192562407 @default.

• next