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

Kyozaburo Takeda, Kenji Shiraishi

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)535-552
Number of pages18
JournalPhilosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties
Volume65
Issue number3
DOIs
Publication statusPublished - 1992 Mar
Externally publishedYes

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physics and Astronomy(all)

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