d-Orbital-directed X-ray photoemission from some transition-metal fluoride single crystals and associated calculations. K2FeF5

Abstract

Angle-resolved photoemission energy distributions (PED) have been obtained from the valence and core regions of a single crystal of potassium iron(III) fluoride (K₂FeF₅) using Mg Kα radiation. Ground state SCF Xα calculations on the FeF₆^3– cluster showed that the bonding e_g and t_2g orbitals had more metal 3d character than the antibonding orbitals of the same symmetry type, so that one could expect to see d-orbital-induced angular variation in most regions of the spectrum. The observed PED were found to be consistent with the matrix-element model when both p- and d-orbital effects were taken into account, and peak separations were determined by an SCF Xα transition-state calculation on the FeF₆^3– cluster.