X-ray photoelectron and mössbauer spectroscopy on a variety of iron compounds

On the calculation of Mössbauer isomer shift

“…The following clusters have been chosen in the present work as representatives of the respective solids: ͓FeF 6 ͔ 3− as a model of FeF 3 , 42 ͓FeBr 4 ͔ − as a model of N͑C 2 H 5 ͒ 4 FeBr 4 , 43 ͓FeCl 4 ͔ − as a model of N͑C 2 H 5 ͒ 4 FeCl 4 , 43 ͓Fe͑CN͒ 6 ͔ 3− as a model of K 3 Fe͑CN͒ 6 , 44 ͓FeO 4 ͔ 2− as a model of K 2 FeO 4 , 45 and ͓Fe͑CN͒ 6 ͔ 4− as a model of K 4 Fe͑CN͒ 6 . 44 The molecular geometries were taken from the compilation in Ref. 21.…”

Application of nitrogen-rich amino acids to active site generation in oxygen reduction catalyst

“…Both peak positions of the Fe 2p 3/2 binding energy situated 711.0 eV, showing that the oxidation states were III based on the peak position of the Fe 2p 3/2 binding energy for Fe(III), 710.8-711.8 eV [58,59]. It has been reported by Widelöv et al that a negative peak shift of the Fe 2p 3/2 occurred along with the activity increase for the O 2 reduction at the catalyst formed by pyrolyzing Fe(III) tetra(p-chlorophenyl)porphyrin chloride adsorbed on carbon black [18].The negative shift could be attributed to the increase in Fe(II) based on the peak position of the Fe 2p 3/2 binding energy for Fe(II), 707.1-708.7 eV [58,59]. The activity increase with an increase in Fig.…”

Electrostatic potential–density relationships in molecules

“…Table I contains the electrostatic potentials at the nuclei ( V 0 ) and density at the nucleus (ρ 0 ) as computed by the AIM method. From very high level extended‐Gaussian‐basis CI molecular wave functions calculations for ρ 0 on oxygen 12–21, our methods yield an average error of around 1.27%.…”

“…Our potential–density relationships express the electrostatic potential of a diatomic molecule at one nucleus. Because the signals obtained in Mossbauer spectroscopy depend on densities at the nuclei 14–16, our relationships can provide a link between this form of measurement and electron spectroscopy. However, this is by no means a direct relationship for molecules, and between the spectra themselves, but it is a good beginning.…”