Establishment of a Calculation Method for Investigating Surface Characteristics Using Light

Abstract

Recent advances in detector and sample preparation techniques have led to significant enhancements in the ability to perform X-ray photoelectron spectroscopy measurements on thin molecular films. These improvements have prompted the development of a novel method for calculating the intensity of photoelectrons emitted from such films. Our group has adopted a scattering state based on multiple scattering theory as the final state in calculations of the photoelectron intensity. Furthermore, we utilized molecular orbitals obtained from density functional theory calculations as the initial state to improve the accuracy of these calculations. We present photoelectron momentum maps for the 1s orbital of C atoms obtained by these calculations, in which the scattering by intramolecular and substrate potentials was considered.