An analytical molecular orbital approach for modeling of low-dimensional conductors in molecular crystals

研究成果: Contribution to journalArticle査読

6 被引用数 (Scopus)

抄録

In low-dimensional molecular crystals that exhibit Peierls instability, the intercolumnar interaction plays an important role in the determination of the conducting property. To predict the crystal structure that exhibits an electronic conduction, we proposed a simple formula based on the molecular orbital theory. In this approach, analytical molecular orbitals of polyene were extended to be applicable for molecular crystals of charge-transfer complexes, and the Peierls distortion was represented by using the first- and second-order perturbation theory. It was concluded that the energetic behaviors and structures calculated by the analytical method developed in the present work are identical to those obtained by the tight-binding ab initio molecular orbital calculation.

本文言語英語
ページ(範囲)401-415
ページ数15
ジャーナルInternational Journal of Quantum Chemistry
86
4
DOI
出版ステータス出版済み - 2 5 2002
外部発表はい

All Science Journal Classification (ASJC) codes

  • 原子分子物理学および光学
  • 凝縮系物理学
  • 物理化学および理論化学

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