An energy-decomposition technique for the analysis of band structure and its application to polyphosphazene and its halogenated derivatives

Yuriko Aoki, Eijiro Watanabe, Akira Imaura

研究成果: Contribution to journalArticle査読

1 被引用数 (Scopus)

抄録

An energy-decomposition technique is presented for the analysis of band structures of polymers and is applied to the π orbitals of polyphosphazene and its halogenated derivatives. In this treatment the orbital energy is decomposed into the contributions from individual atoms and bonds in the structure. Thereby, the shape of the energy band is elucidated as a function of atomic orbital interactions as well as structures of polymers. The trends of the k dependences for the individual contributions thus analyzed are consistent with those to be expected from the characters of the crystal orbitais. This method seems to be suitable for determining the effects of various substituents on the shape of the energy bands of polymers.

本文言語英語
ページ(範囲)321-335
ページ数15
ジャーナルJournal of Molecular Structure: THEOCHEM
188
3-4
DOI
出版ステータス出版済み - 8 1989
外部発表はい

All Science Journal Classification (ASJC) codes

  • 生化学
  • 凝縮系物理学
  • 物理化学および理論化学

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