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Lattice dynamics and electron‐phonon coupling in pentacene crystal structures
Author(s) -
Masino Matteo,
Girlando Alberto,
Brillante Aldo,
Farina Luca,
Della Valle Raffaele Guido,
Venuti Elisabetta
Publication year - 2004
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.200450845
Subject(s) - pentacene , phonon , condensed matter physics , hamiltonian (control theory) , lattice (music) , crystal structure , eigenvalues and eigenvectors , crystal (programming language) , harmonics , physics , materials science , molecular physics , chemistry , quantum mechanics , crystallography , mathematics , mathematical optimization , electrode , voltage , computer science , acoustics , programming language , thin film transistor
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.