The vibrational reorganization energy in pentacene: molecular influences on charge transport.
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.
Gruhn
Nadine E
NE
Department of Chemistry, The University of Arizona, Tucson, Arizona 85721, USA.
da Silva Filho
Demetrio A
DA
Bill
Tonja G
TG
Malagoli
Massimo
M
Coropceanu
Veaceslav
V
Kahn
Antoine
A
Brédas
Jean-Luc
JL