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 app roximation of the photoemission process. The calculations were carried out on two different surface structures with face-stacked and herringbone arran gements of the pyrrole groups, which were deduced from molecular dynamics c alculations. The characteristic angular patterns calculated for the molecul ar orbital originating from the pyrrole group involve information on the or ientations of the pyrrole groups, which allows distinction between these ar rangements. The photoelectron angular distributions from substituted SAMs c an be used as a clue for studying the surface structures of the substituent groups. (C) 2001 Elsevier Science BY All rights reserved.