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

Kyozaburo Takeda; Kenji Shiraishi

doi:10.1080/13642819208207648

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

Kyozaburo Takeda, Kenji Shiraishi

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	535-552
Number of pages	18
Journal	Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties
Volume	65
Issue number	3
DOIs	https://doi.org/10.1080/13642819208207648
Publication status	Published - 1992 Mar
Externally published	Yes

ASJC Scopus subject areas

Chemical Engineering(all)
Physics and Astronomy(all)

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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.",

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year = "1992",

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AB - 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.

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

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