First-principles calculations on adiabatic potential surfaces of hydrogen atoms in polysilane

Kyozaburo Takeda, Kenji Shiraishi

研究成果: Article査読

5 被引用数 (Scopus)

抄録

Adiabatic potential surfaces are calculated for an H atom at various positions in polysilane. The calculations are based on local-density-functional theory, using pseudo-potentials, in a supercell geometry. The migration paths for a H atom dissociated from the side-chain position, and for a foreign H atom are investigated. One possible path entwines the Si skeleton. Bond switching due to breaking the Si-H bond and the ensuing H migration is also discussed on the basis of three hypothetical atomic configurations.

本文言語English
ページ(範囲)535-552
ページ数18
ジャーナルPhilosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties
65
3
DOI
出版ステータスPublished - 1992 3
外部発表はい

ASJC Scopus subject areas

  • 化学工学(全般)
  • 物理学および天文学(全般)

フィンガープリント

「First-principles calculations on adiabatic potential surfaces of hydrogen atoms in polysilane」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル