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.
Titolo: | Lattice dynamics and electron-phonon coupling in pentacene crystal structures. |
Autore/i: | M. Masino; A. Girlando; BRILLANTE, ALDO; FARINA, LUCA; DELLA VALLE, RAFFAELE GUIDO; VENUTI, ELISABETTA |
Autore/i Unibo: | |
Anno: | 2004 |
Titolo del libro: | 9th International Conference Electrical and Related Properties of Organic Solids - Book of abstract |
Pagina iniziale: | . |
Pagina finale: | . |
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. |
Data prodotto definitivo in UGOV: | 11-ott-2005 |
Appare nelle tipologie: | 4.02 Riassunto (Abstract) |
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