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).

A. Girlando, M. Masino, I. Bilotti, A. Brillante, R.G. Della Valle, E. Venuti (2012). Phonon dynamics and electron-phonon coupling in pristine picene. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 1694-1699 [10.1039/c2cp23322c].

Phonon dynamics and electron-phonon coupling in pristine picene.

BILOTTI, IVANO;BRILLANTE, ALDO;DELLA VALLE, RAFFAELE GUIDO;VENUTI, ELISABETTA
2012

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).
2012
A. Girlando, M. Masino, I. Bilotti, A. Brillante, R.G. Della Valle, E. Venuti (2012). Phonon dynamics and electron-phonon coupling in pristine picene. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 1694-1699 [10.1039/c2cp23322c].
A. Girlando; M. Masino; I. Bilotti; A. Brillante; R.G. Della Valle; E. Venuti
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/112450
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