The Vibrational Reorganization Energy in Pentacene: Molecular Influences on Charge Transport
Top Cited Papers
- 13 June 2002
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 124 (27) , 7918-7919
- https://doi.org/10.1021/ja0175892
Abstract
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.This publication has 26 references indexed in Scilit:
- Universal Crossover from Band to Hopping Conduction in Molecular Organic SemiconductorsPhysical Review Letters, 2001
- Electronic Structure of the Pentacene Single Crystal: Relation to Transport PropertiesJournal of the American Chemical Society, 2001
- Density functional theory study of the geometric structure and energetics of triphenylamine-based hole-transporting moleculesChemical Physics Letters, 2000
- RETRACTED ARTICLE: Superconductivity in molecular crystals induced by charge injectionNature, 2000
- An Organic Solid State Injection LaserScience, 2000
- Ambipolar Pentacene Field-Effect Transistors and InvertersScience, 2000
- Excited-State Electronic Structure of Conjugated Oligomers and Polymers: A Quantum-Chemical Approach to Optical PhenomenaAccounts of Chemical Research, 1999
- Electron transfer reactions in chemistry. Theory and experimentReviews of Modern Physics, 1993
- Organic solids: is energy-band theory enough?Physics Today, 1980
- Solitons in PolyacetylenePhysical Review Letters, 1979