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.
Lattice dynamics and electron-phonon coupling in pentacene crystal structures / M. Masino; A. Girlando; A. Brillante; L. Farina; R.G. Della Valle ;E. Venuti. - STAMPA. - (2004), pp. .-.. (Intervento presentato al convegno 9th International Conference Electrical and Related Properties of Organic Solids tenutosi a Praga, Repubblica Ceca nel luglio 2002).
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
