Poly(para-phenylene) with the end structure of CH2-(C6H4)n-H provides nearly zero band gaps in long chains with n>6

Yuriko Aoki, Tomofumi Tada, Yuuichi Orimoto

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Abstract

It was demonstrated from the molecular orbital theory that CH2-(C6H4)n- in which at least one H atom on the end of poly (para-phenylene) (PPP) is replaced by CH2 group of the chain, provides nearly zero band gaps in the long chains with n>6. This behavior was explained by the band overlap leading to metallic characteristics from the perspective of the intermolecular-interaction between ethylene units in the oligomer.

Original languageEnglish
Article number193104
Pages (from-to)1931041-1931044
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume66
Issue number19
Publication statusPublished - Nov 15 2002

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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