title: Phonon dynamics and electron-phonon coupling in pristine picene.
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).
authors.affiliation: 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
authors.forename: Alberto
authors.initials: A
authors.lastname: Girlando
authors.forename: Matteo
authors.initials: M
authors.lastname: Masino
authors.forename: Ivano
authors.initials: I
authors.lastname: Bilotti
authors.forename: Aldo
authors.initials: A
authors.lastname: Brillante
authors.forename: Raffaele G
authors.initials: RG
authors.lastname: Della Valle
authors.forename: Elisabetta
authors.initials: E
authors.lastname: Venuti
mesh_terms: D002911:Chrysenes / Q000737:chemistry*; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D060739:Phonons; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D002911:Chrysenes; C056699:picene