The crystal structures and lattice phonons of pentacene are computed by the quasi harmonic lattice dynamics (QHLD) method. From the eigenvectors of the low frequency phonons we calculate the e-ph coupling constants due to the modulation of the transfer integrals. The transfer integrals are computed by the Hückel method and by the INDO/S Hamiltonian for all the nearest neighbor pentacene pairs in the ab crystal plane.

M. Masino, A. Girlando, A. Brillante, L. Farina, R.G. Della Valle , E. Venuti (2004). Lattice dynamics and electron-phonon coupling in pentacene crystal structures.. s.l : s.n.

Lattice dynamics and electron-phonon coupling in pentacene crystal structures.

BRILLANTE, ALDO;FARINA, LUCA;DELLA VALLE, RAFFAELE GUIDO;VENUTI, ELISABETTA
2004

Abstract

The crystal structures and lattice phonons of pentacene are computed by the quasi harmonic lattice dynamics (QHLD) method. From the eigenvectors of the low frequency phonons we calculate the e-ph coupling constants due to the modulation of the transfer integrals. The transfer integrals are computed by the Hückel method and by the INDO/S Hamiltonian for all the nearest neighbor pentacene pairs in the ab crystal plane.
2004
9th International Conference Electrical and Related Properties of Organic Solids - Book of abstract
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M. Masino, A. Girlando, A. Brillante, L. Farina, R.G. Della Valle , E. Venuti (2004). Lattice dynamics and electron-phonon coupling in pentacene crystal structures.. s.l : s.n.
M. Masino; A. Girlando; A. Brillante; L. Farina; 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/11585/13926
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