Matches in SemOpenAlex for { <https://semopenalex.org/work/W2024790810> ?p ?o ?g. }
- W2024790810 endingPage "4686" @default.
- W2024790810 startingPage "4679" @default.
- W2024790810 abstract "Recent theoretical studies suggest that the modulation of the electronic couplings (transfer integrals) between adjacent molecules by lattice vibrations, i.e., the so-called nonlocal electron−phonon coupling, plays a key role in the charge-transport properties of molecular organic semiconductors. However, a detailed understanding of this mechanism is still missing. Here, we combine density functional theory calculations and molecular mechanics simulations and use a chemistry-based insight to derive the nonlocal electron−phonon coupling constants due to the interaction of charge carriers with the optical lattice vibrations in the naphthalene crystal. The results point to a very strong coupling to both translational and librational intermolecular vibrational modes as well as to intramolecular modes. Along some crystal directions, the nonlocal interactions are found to be dominated by nontotally symmetric vibrational modes which lead to an alternation (Peierls-type dimerization) pattern. Importantly, we introduce two parameters that can be used: (i) to quantify the total strength of the nonlocal electron−vibration mechanism in the form of a reorganization energy term; and (ii) to define the extent of the thermal fluctuations of the electronic couplings. Interestingly, zero-point fluctuations are seen to be very significant." @default.
- W2024790810 created "2016-06-24" @default.
- W2024790810 creator A5007594396 @default.
- W2024790810 creator A5011023494 @default.
- W2024790810 creator A5021231690 @default.
- W2024790810 creator A5037494740 @default.
- W2024790810 creator A5045853606 @default.
- W2024790810 date "2009-02-20" @default.
- W2024790810 modified "2023-10-16" @default.
- W2024790810 title "Interaction of Charge Carriers with Lattice Vibrations in Organic Molecular Semiconductors: Naphthalene as a Case Study" @default.
- W2024790810 cites W1553548964 @default.
- W2024790810 cites W1589527987 @default.
- W2024790810 cites W1970127494 @default.
- W2024790810 cites W1970868308 @default.
- W2024790810 cites W1976849993 @default.
- W2024790810 cites W1978568638 @default.
- W2024790810 cites W1979544533 @default.
- W2024790810 cites W1980011734 @default.
- W2024790810 cites W1980386532 @default.
- W2024790810 cites W1989798056 @default.
- W2024790810 cites W2002638064 @default.
- W2024790810 cites W2002737737 @default.
- W2024790810 cites W2002942791 @default.
- W2024790810 cites W2006118829 @default.
- W2024790810 cites W2006855568 @default.
- W2024790810 cites W2007395042 @default.
- W2024790810 cites W2014535256 @default.
- W2024790810 cites W2022176697 @default.
- W2024790810 cites W2022914117 @default.
- W2024790810 cites W2027615282 @default.
- W2024790810 cites W2027842915 @default.
- W2024790810 cites W2032271554 @default.
- W2024790810 cites W2034491500 @default.
- W2024790810 cites W2035022788 @default.
- W2024790810 cites W2036860562 @default.
- W2024790810 cites W2037173854 @default.
- W2024790810 cites W2041657119 @default.
- W2024790810 cites W2057365584 @default.
- W2024790810 cites W2059399827 @default.
- W2024790810 cites W2066932912 @default.
- W2024790810 cites W2067710498 @default.
- W2024790810 cites W2070272407 @default.
- W2024790810 cites W2072703702 @default.
- W2024790810 cites W2074573245 @default.
- W2024790810 cites W2075437901 @default.
- W2024790810 cites W2076332350 @default.
- W2024790810 cites W2079649440 @default.
- W2024790810 cites W2088545851 @default.
- W2024790810 cites W2095828547 @default.
- W2024790810 cites W2098265154 @default.
- W2024790810 cites W2117437503 @default.
- W2024790810 cites W2136580979 @default.
- W2024790810 cites W2141517543 @default.
- W2024790810 cites W2141708609 @default.
- W2024790810 cites W2144564846 @default.
- W2024790810 cites W2150345533 @default.
- W2024790810 cites W2159387799 @default.
- W2024790810 cites W2163770157 @default.
- W2024790810 cites W3102410278 @default.
- W2024790810 cites W4231841386 @default.
- W2024790810 doi "https://doi.org/10.1021/jp900157p" @default.
- W2024790810 hasPublicationYear "2009" @default.
- W2024790810 type Work @default.
- W2024790810 sameAs 2024790810 @default.
- W2024790810 citedByCount "101" @default.
- W2024790810 countsByYear W20247908102012 @default.
- W2024790810 countsByYear W20247908102013 @default.
- W2024790810 countsByYear W20247908102014 @default.
- W2024790810 countsByYear W20247908102015 @default.
- W2024790810 countsByYear W20247908102016 @default.
- W2024790810 countsByYear W20247908102017 @default.
- W2024790810 countsByYear W20247908102018 @default.
- W2024790810 countsByYear W20247908102019 @default.
- W2024790810 countsByYear W20247908102020 @default.
- W2024790810 countsByYear W20247908102021 @default.
- W2024790810 countsByYear W20247908102022 @default.
- W2024790810 countsByYear W20247908102023 @default.
- W2024790810 crossrefType "journal-article" @default.
- W2024790810 hasAuthorship W2024790810A5007594396 @default.
- W2024790810 hasAuthorship W2024790810A5011023494 @default.
- W2024790810 hasAuthorship W2024790810A5021231690 @default.
- W2024790810 hasAuthorship W2024790810A5037494740 @default.
- W2024790810 hasAuthorship W2024790810A5045853606 @default.
- W2024790810 hasConcept C104232198 @default.
- W2024790810 hasConcept C108225325 @default.
- W2024790810 hasConcept C121332964 @default.
- W2024790810 hasConcept C147120987 @default.
- W2024790810 hasConcept C159467904 @default.
- W2024790810 hasConcept C166950319 @default.
- W2024790810 hasConcept C185592680 @default.
- W2024790810 hasConcept C198394728 @default.
- W2024790810 hasConcept C24123453 @default.
- W2024790810 hasConcept C24169881 @default.
- W2024790810 hasConcept C24890656 @default.
- W2024790810 hasConcept C26873012 @default.
- W2024790810 hasConcept C2781204021 @default.
- W2024790810 hasConcept C32909587 @default.
- W2024790810 hasConcept C41999313 @default.