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NEXAFS experiment and multiple scattering calculations onKO2:Effects on the π resonance in the solid phase
Author(s) -
M. Pedio,
Z. Y. Wu,
M. Benfatto,
A. Mascaraque,
E. G. Michel,
C. Ottaviani,
C. Crotti,
M. Peloi,
M. Zacchigna,
C. Comicioli
Publication year - 2002
Publication title -
physical review. b, condensed matter
Language(s) - English
Resource type - Journals
eISSN - 1095-3795
pISSN - 0163-1829
DOI - 10.1103/physrevb.66.144109
Subject(s) - xanes , scattering , ion , physics , absorption (acoustics) , crystallography , resonance (particle physics) , atomic physics , ionic bonding , materials science , molecular physics , spectral line , chemistry , optics , quantum mechanics
The high-energy resolution O K-edge absorption near-edge x-ray absorption fine structure spectrum has been measured for in situ prepared potassium superoxide. The experimental data have been analyzed in detail by multiple scattering calculations using self-consistent field potentials. In particular, the so-called π resonance at the rising edge, which presents a double-peak structure, has been totally resolved and reproduced by the calculations. This analysis indicates that the grown material is arranged in a KO_2 structure with an O-O distance between 1.31 and 1.34 Angstrom. Moreover, the calculation demonstrates both a complete ionic character of the bound between the Oˆ(2-) anion and K atoms and a strong interaction between the anion and solid-state matrices

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