6533b86dfe1ef96bd12ca885
RESEARCH PRODUCT
Photoelectron spectrum of poly(methyl-n-propylsilane): a valence band theoretical interpretation
Francisco TomásMari Carmen PiquerasR. Cresposubject
CrystallographyValence (chemistry)Photoemission spectroscopyChemistryValence bandHamiltonian methodElectronic structurePhysical and Theoretical ChemistryCondensed Matter PhysicsElectronic band structureBiochemistryMolecular physicsSpectral linedescription
Abstract The results of a theoretical investigation of the photoelectron spectrum of poly(methyl-n-propylsilane) are reported. The simulation of the UPS spectrum has been obtained from band structure calculations performed using the valence effective Hamiltonian method (VEH). The theoretical spectrum is fully consistent with the experimental UPS spectrum, and an excellent quantitative agreement is observed when the energies of the main peaks of both spectra are compared. A complete analysis of the contributions to the main peaks, together with a detailed interpretation of all the photoemission bands observed in the experimental spectrum have also been performed.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1996-12-01 | Journal of Molecular Structure: THEOCHEM |