6533b857fe1ef96bd12b4344
RESEARCH PRODUCT
VEH electronic band structure of poly(phenylsilane)
R. CrespoEnrique OrtíM.c. PiquerasFrancisco Tomássubject
Materials scienceValence (chemistry)Band gapMechanical EngineeringMetals and AlloysElectronic structureCondensed Matter PhysicsElectronic Optical and Magnetic MaterialsCrystallographychemistry.chemical_compoundchemistryPhenylsilaneMechanics of MaterialsPolymer chemistryMaterials ChemistryPhenyl groupPolysilaneIonization energyElectronic band structuredescription
Abstract The electronic structure of all-trans syndiotactic and isotactic poly(phenylsilane) has been calculated using the valence effective Hamiltonian (VEH) method. The effects of attachment of the phenyl group on the electronic properties of polysilane are analysed in detail. The VEH results show a decrease of ionization potential and an increase of electron affinity which determine an important reduction of the bandgap. These features are correlated with σ−π and σ ∗ −π ∗ interactions between the silicon backbone and the phenyl group.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1993-11-01 | Synthetic Metals |