Ab Initio Studies on Silicon Compounds. 2. On the Gauche Structure of the Parent Polysilane

Hiroyuki Teramae*, Kyozaburo Takeda

*この研究の対応する著者

研究成果: Article査読

97 被引用数 (Scopus)

抄録

Ab initio crystal orbital calculations are performed on the electronic structures of the parent polysilane. We examine the analysis of the energy band structure and the rotational potential in terms of the trans-gauche conformational transitions. We have found that the trans conformer is the ground state of the polysilane. The gauche-polysilane (GP) is 0.15 kcal/mol per SiH2 unit above the trans-polysilane (TP). TP has a smaller band gap, lower ionization potential and greater electron delocalization than GP. The effective mass of the hole at the valence band edge is ultimately greater in GP than in TP. All our calculated results suggest that the conservation of near trans conformation is important in the improvement of the semiconductor characteristics of polysilanes.

本文言語English
ページ(範囲)1281-1285
ページ数5
ジャーナルJournal of the American Chemical Society
111
4
DOI
出版ステータスPublished - 1989 2 1
外部発表はい

ASJC Scopus subject areas

  • 触媒
  • 化学 (全般)
  • 生化学
  • コロイド化学および表面化学

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