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Title: Influence of ligands on the electronic and magnetic properties of Fe porphyrin in gas phase and on Cu(001)

A study of the adsorption of different axial ligands on Fe porphyrin (FeP), both isolated and adsorbed on Cu(001), was performed by means of Density Functional Theory. The electronic and magnetic properties of the adsorbed FeP resulted to be strongly influenced by the axial ligands considered, Cl and O. Cl induces an enhancement of the overall molecular magnetic moment of 3.0 μ{sub B} while O or O{sub 2} leave the spin state of the molecule unchanged. The influence of the Cl in the electronic states was moreover studied by means of theoretical NEXAFS N K-edge, where the spectra of isolated FeP and FeP with Cl ligand were calculated. The adsorption of the FeP molecules on Cu(001) leads in case of Cl to a further increase of the magnetic moment due to strong deformation of the Fe-N bond.
Authors:
;  [1]
  1. Department of Physics and Astronomy, Uppsala University, 75120 Uppsala (Sweden)
Publication Date:
OSTI Identifier:
22409952
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ABSORPTION SPECTRA; ABSORPTION SPECTROSCOPY; ADSORPTION; COPPER; CRYSTAL STRUCTURE; DEFORMATION; DENSITY FUNCTIONAL METHOD; FINE STRUCTURE; IRON COMPOUNDS; LIGANDS; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; MOLECULES; PORPHYRINS; SPIN; X-RAY SPECTROSCOPY