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

Nadine E. Gruhn, Demetrio A. Da Silva Filho, Tonja G. Bill, Massimo Malagoli, Veaceslav Coropceanu, Antoine Kahn, Jean Luc Brédas

Research output: Contribution to journalArticle

356 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)7918-7919
Number of pages2
JournalJournal of the American Chemical Society
Volume124
Issue number27
DOIs
StatePublished - Jul 10 2002

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

Fingerprint Dive into the research topics of 'The vibrational reorganization energy in pentacene: Molecular influences on charge transport'. Together they form a unique fingerprint.

  • Cite this

    Gruhn, N. E., Da Silva Filho, D. A., Bill, T. G., Malagoli, M., Coropceanu, V., Kahn, A., & Brédas, J. L. (2002). The vibrational reorganization energy in pentacene: Molecular influences on charge transport. Journal of the American Chemical Society, 124(27), 7918-7919. https://doi.org/10.1021/ja0175892