Eletronic polarization at surfaces and thin films of organic molecular crystals: PTCDA

E. V. Tsiper, Z. G. Soos, W. Gao, A. Kahn

Research output: Contribution to journalArticle

225 Scopus citations

Abstract

The electronic polarization energies, P = P+ + P-, of a perylenetetracarboxylic acid dianhydride (PTCDA) cation and anion in a crystalline thin film on a metallic substrate are computed and compared with measurements of the PTCDA transport gap on gold and silver. Both experiments and theory show that P is 500 meV larger in a PTCDA monolayer than in 50 Å films. Electronic polarization in systems with surfaces and interfaces are obtained self-consistently in terms of charge redistribution within molecules.

Original languageEnglish (US)
Pages (from-to)47-52
Number of pages6
JournalChemical Physics Letters
Volume360
Issue number1-2
DOIs
StatePublished - Jul 3 2002

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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