Three-dimensional local structure refinement using a full-potential XANES analysis

Journal Article · Sun Apr 01 00:00:00 EDT 2007 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PHYSREVB.75.144106· OSTI ID:20960233

Smolentsev, G; Soldatov, A V; Feiters, M C ^[1]

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1. Faculty of Physics, Rostov State University, Rostov-on-Don, 344090 (Russian Federation)

A technique of three-dimensional (3D) local structure refinement is proposed and demonstrated by applying it to the metal complex Ni(acacR){sub 2}. The method is based on the fitting of experimental x-ray absorption near-edge structure (XANES) using a multidimensional interpolation of spectra and full potential calculations of XANES. The low number of calculations required is the main advantage of the method, which allows a computationally time-expensive method using a non-muffin-tin potential to be applied. The possibility to determine bond angles in addition to bond lengths accessible to extended x-ray-absorption fine structure opens new perspectives of XANES as a 3D structure probe.

• OSTI ID: 20960233
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 75, Issue 14; Other Information: DOI: 10.1103/PhysRevB.75.144106; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ABSORPTION
ABSORPTION SPECTRA
ABSORPTION SPECTROSCOPY
BOND ANGLE
BOND LENGTHS
FINE STRUCTURE
INTERPOLATION
MUFFIN-TIN POTENTIAL
NICKEL COMPOUNDS
THREE-DIMENSIONAL CALCULATIONS
X RADIATION
X-RAY SPECTROSCOPY