Band structure calculations on one-dimensional stacks of extended phthalocyanine-based macrocycles

E. Orti*, R. Crespo, M. C. Piqueras, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

The electronic structures of one-dimensional stacks of extended phthalocyanine-type macrocycles are investigated using the valence effective Hamiltonian (VEH) nonempirical method. Our attention is focused on linearly and angularly annelated phthalocyanine macrocycles for which two different stacing structures "eclipsed but slipped" and "face-to-face but staggered" are discussed. On the basis of the VEH results, better conductivity properties are predicted for materials derived from linearly annelated than from angularly annelated systems.

Original languageEnglish (US)
Pages (from-to)2647-2652
Number of pages6
JournalSynthetic Metals
Volume42
Issue number3
DOIs
StatePublished - May 29 1991

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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