6533b853fe1ef96bd12ac995
RESEARCH PRODUCT
Electronic structure of polysilanes: influence of substitution and conformation
M.c. PiquerasFrancisco TomásJean-luc BrédasR. CrespoEnrique Ortísubject
chemistry.chemical_classificationQuantitative Biology::BiomoleculesValence (chemistry)SiliconBand gapMechanical EngineeringMetals and Alloyschemistry.chemical_elementPolymerElectronic structurePolyethyleneCondensed Matter PhysicsElectronic Optical and Magnetic MaterialsCondensed Matter::Soft Condensed Matterchemistry.chemical_compoundsymbols.namesakeCrystallographychemistryMechanics of MaterialsComputational chemistryMaterials ChemistrysymbolsPolysilaneHamiltonian (quantum mechanics)description
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1993-04-01 | Synthetic Metals |