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 Huckel 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. [10.1002/masy.200450845].
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 Huckel method and by the INDO/S Hamiltonian for all the nearest neighbor pentacene pairs in the ab crystal plane.File in questo prodotto:
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