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Calculation of Photoelectron Angular Distributions from ω-(n-pyrrolyl)alkanethiol Self-assembled Monolayers for Different Molecular Orbitals of Pyrrole Group

Abstract We calculatedphotoelectron angular distributions from ω(n-pyrrolyl)alkanethiol self-assembled monolayers (pyrrolyl-SAMs) for different π molecular orbitals, πN and πC, originating from the pyrrole group. The calculations were carried out within a singlescattering approximation of photoemission process. In the approximation, the photoelectron intensity is caused by not only the self-scattering waves from a pyrrole group but also the single-scattering waves scattered in the vicinity of the pyrrole group. Therefore, the angular patterns involve information on the surface arrangement of the pyrrole groups as well as the character of the molecular orbitals.