Calculated photoelectron angular distributions of omega (n-pyrrolyl)alkanethiol self-assembled monolayers for distinguishing between different arrangements of the pyrrole groups

Photoelectron angular distributions from omega -(n-pyrrolyl)alkanethiol self-assembled monolayers (SAMs) were calculated within a single-scattering approximation of the photoemission process. The calculations were carried out on two different surface structures with face-stacked and herringbone arrangements of the pyrrole groups, which were deduced from molecular dynamics calculations. The characteristic angular patterns calculated for the molecular orbital originating from the pyrrole group involve information on the orientations of the pyrrole groups, which allows distinction between these arrangements. The photoelectron angular distributions from substituted SAMs can be used as a clue for studying the surface structures of the substituent groups.