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.
|ジャーナル||Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties|
|出版ステータス||Published - 1992 3月|
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