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- W2022704305 abstract "The valence effective Hamiltonian (VEH) quantum-chemical approach is used to investigate the electronic properties of polysilane. The valence band structure calculated for this fully saturated polymer is analyzed in terms of orbital contributions and compared to that of the closely related carbon polymer, polyethylene. The effects of alkyl substitution and silicon backbone conformation are studied by elucidating the modifications that these structural changes induce on the electronic valence band structure of all-trans unsubstituted polysilane. The VEH results predict a decrease of the band gap upon alkyl substitution and on going from helical to all-trans conformations." @default.
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- W2022704305 date "1993-04-01" @default.
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- W2022704305 title "Electronic structure of polysilanes: influence of substitution and conformation" @default.
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- W2022704305 doi "https://doi.org/10.1016/0379-6779(93)90760-t" @default.
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