Lattice dynamics and electron-phonon coupling in pentacene crystal structures

被引：11
作者：
Masino, M
Girlando, A
Brillante, A
Farina, L
Della Valle, RG
Venuti, E
机构：
[1] Univ Parma, Dip Chim GIAF, I-43100 Parma, Italy
[2] Univ Bologna, Dipartimento Chim Fis & Inorgan, I-40136 Bologna, Italy
来源：
MACROMOLECULAR SYMPOSIA | 2004年 / 212卷
关键词：
charge transport; conjugated materials; electron-phonon coupling; lattice dynamics; molecular crystals;
D O I：
10.1002/masy.200450845
中图分类号：
O63 [高分子化学（高聚物）];
学科分类号：
070305 ; 080501 ; 081704 ;
摘要：
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.
引用
收藏
页码：375 / 380
页数：6
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