Structure and properties of polymers calculated by Ab initio molecular dynamics

G. Brocks, P. J. Kelly, R. Car

Research output: Contribution to journalArticlepeer-review

9 Scopus citations


The Car-Parrinello ab initio molecular dynamics scheme combines electronic structure calculations with complete geometry optimizations very efficiently. For the first time we apply this method to organic semiconducting polymers. Equilibrium geometries are calculated for a series of polymers: polythiophene (PTh), polyisothianaphtene (PITN), polyparaphenylene (PPP), polyaniline (PANI) and polyparaphenylenesulfide (PPS). The bandgaps of these polymers, calculated with the local density functional, are shown to correctly represent the trend in the experimental optical bandgap.

Original languageEnglish (US)
Pages (from-to)4243-4248
Number of pages6
JournalSynthetic Metals
Issue number2-3
StatePublished - Apr 19 1993
Externally publishedYes

All Science Journal Classification (ASJC) codes

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


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