Phonon dynamics and electron-phonon coupling in pristine picene |
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Authors: | Girlando Alberto Masino Matteo Bilotti Ivano Brillante Aldo Della Valle Raffaele G Venuti Elisabetta |
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Institution: | Dip. di Chimica G.I.A.F. and INSTM-UdR Parma, Universitá di Parma, Parco Area delle Scienze 17/A, I-43124 Parma, Italy. girlando@unipr.it |
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Abstract: | The paper reports a complete analysis of the phonon structure of crystalline picene, a recently announced organic semiconductor. Both lattice and intramolecular vibrations are investigated. An exhaustive assignment of lattice phonons is obtained through polarized Raman spectra assisted by lattice dynamics calculations based on a well tested atom-atom potential model. Raman, infrared spectra and density functional (DFT) calculations are used for the characterization of intramolecular modes. Coupling between low-frequency molecular vibrations and lattice phonons is accounted for. Molecule-to-molecule transfer integrals, as well as the Peierls and Holstein (non-local and local) coupling constants, are evaluated through the semiempirical method INDO/S (Intermediate Neglect of Differential Overlap with Spectroscopic parametrization). |
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