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- Title
Quantitative analysis of XANES spectra of disordered systems based on molecular dynamics.
- Authors
Roscioni, Otello Maria; D'Angelo, Paola; Chillemi, Giovanni; Longa, Stefano Della; Benfatto, Maurizio
- Abstract
A general procedure which computes X-ray absorption near-edge structure (XANES) spectra starting from the individual configurations obtained from molecular dynamics (MD) simulations has been developed. This method allows one to perform a quantitative analysis of the XANES spectra of disordered systems and to estimate the effect of disorder on the low-energy region of the X-ray absorption spectra. As a test case, a Ni2+ aqueous solution has been investigated. The configurational averaged XANES theoretical spectrum obtained from the MD configurations compares well with the experimental data. This confirms simultaneously the reliability of the procedure and of the structural results obtained from the MD simulation.
- Subjects
MOLECULAR dynamics; ABSORPTION spectra; MOLECULAR spectroscopy; EXCITON theory; X-ray absorption near edge structure; X-ray spectroscopy
- Publication
Journal of Synchrotron Radiation, 2005, Vol 12, Issue 1, p75
- ISSN
0909-0495
- Publication type
Article
- DOI
10.1107/S0909049504028808