Electronic structure of highly conducting polymers

The structural parameters of five different polyacetylene chains were fully optimized at the Hartree-Fock level and the cis-trans isomerisation energy was calculated by taking into account interchain interactions in the 3D crystal including dispersion

S. Suhai; J. Ladik

2007

Scholarcy highlights

  • The structural parameters of five different polyacetylene chains were fully optimized at the Hartree-Fock level and the cis-trans isomerisation energy was calculated by taking into account interchain interactions in the 3D crystal including dispersion
  • Several one-particle properties are discussed both for symmetry adapted and symmetry breaking solutions and the effect of electronic correlation on those quantities is demonstrated
  • The effect of n-type doping with Li and Na was investigated in both cis- and trans polymers
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