title: Local environment of metal ions in phthalocyanines: K-edge X-ray absorption spectra.
abstract: We report a detailed study of the K-edge X-ray absorption spectra of four transition metal phthalocyanines (MPc, M = Fe, Co, Cu and Zn). We identify the important single and multiple scattering contributions to the spectra in the extended energy range and provide a robust treatment of thermal damping; thus, a generally applicable model for the interpretation of X-ray absorption fine structure spectra is proposed. Consistent variations of bond lengths and Debye Waller factors are found as a function of atomic number of the metal ion, indicating a variation of the metal-ligand bond strength which correlates with the spatial arrangement and occupation of molecular orbitals. We also provide an interpretation of the near edge spectral features in the framework of a full potential real space multiple scattering approach and provide a connection to the local electronic structure.
authors: Department of Physics and Astronomy, University of Bologna, viale C. Berti Pichat 6/2, 40127 Bologna, Italy.
authors: G
authors: G
authors: Rossi
authors: F
authors: F
authors: d'Acapito
authors: L
authors: L
authors: Amidani
authors: F
authors: F
authors: Boscherini
authors: M
authors: M
authors: Pedio