TY - JOUR
T1 - First-principles calculations on adiabatic potential surfaces of hydrogen atoms in polysilane
AU - Takeda, Kyozaburo
AU - Shiraishi, Kenji
PY - 1992/3
Y1 - 1992/3
N2 - 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.
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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U2 - 10.1080/13642819208207648
DO - 10.1080/13642819208207648
M3 - Article
AN - SCOPUS:84915943842
SN - 1364-2812
VL - 65
SP - 535
EP - 552
JO - Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties
JF - Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties
IS - 3
ER -