The vibrational reorganization energy in pentacene:: Molecular influences on charge transport

被引:432
作者
Gruhn, NE
da Silva, DA
Bill, TG
Malagoli, M
Coropceanu, V
Kahn, A
Brédas, JL
机构
[1] Univ Arizona, Dept Chem, Tucson, AZ 85721 USA
[2] Princeton Univ, Dept Elect Engn, Princeton, NJ 08544 USA
关键词
D O I
10.1021/ja0175892
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The reorganization energy in pentacene is reported on the basis of a joint experimental and theoretical study of pentacene ionization using high-resolution gas-phase photoelectron spectroscopy, semiempirical intermediate neglect of differential overlap calculations, and first-principles correlated quantum-mechanical calculations at MP2 and density functional theory levels. The reorganization energy upon positive ionization of pentacene is determined both experimentally and theoretically to be remarkably low. This is one key element that allows one to rationalize the extremely high hole mobilities recently measured in pentacene single crystals. Copyright © 2002 American Chemical Society.
引用
收藏
页码:7918 / 7919
页数:2
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