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RESEARCH PRODUCT
Theoretical study on the effect of backbone conformation on the electronic structure of poly(di-n-butylsilane)
M.c. PiquerasR. CrespoFrancisco TomásEnrique Ortísubject
Valence (chemistry)ChemistryMechanical EngineeringMetals and AlloysElectronic structureBackbone conformationCondensed Matter PhysicsElectronic Optical and Magnetic Materialssymbols.namesakeCrystallographyMechanics of MaterialsMaterials ChemistrysymbolsElectronic band structureHamiltonian (quantum mechanics)description
Abstract We present the results of valence effective Hamiltonian (VEH) calculations on the electronic structure of poly(di-n-butylsilane) in its all-trans and 7/3 conformations. The band structure of all-trans conformation is analyzed in detail and the effects of the backbone conformation on the electronic and optical properties are studied. The VEH results for the 2/1 and 7/3 conformations are in excellent quantitative agreement with photoemission and UV-absorption data and show the reliability of the VEH method to deal with organopolysilanes.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1993-04-01 | Synthetic Metals |