Combination of XANES spectroscopy and molecular dynamics to probe the local structure in disordered systems

Article

关键词: NEAR-EDGE STRUCTURE;    X-RAY;    MULTIPLE-SCATTERING;    INTERACTION POTENTIALS;    AQUEOUS-SOLUTIONS;    K-EDGE;    ABSORPTION;    COORDINATION;    SIMULATIONS;    ION;   

DOI  :  10.1103/PhysRevB.64.092201

来源: SCIE

【 摘 要 】

Individual configurations obtained from molecular dynamics have been combined with the computation of x-ray absorption near-edge structure (XANES) spectra to obtain a theoretical estimation of the spectrum corresponding to a system in a condensed medium lacking long-range order. The influence of the different geometries on the spectrum is studied. The results obtained indicate that the reproduction of the features of the XANES spectrum requires a good sampling of geometrical arrangements. As a test case, an aqueous solution of Cr(H2O)(6)(3+) was selected, since its simulation reproduces well structural results. The contribution of the second hydration shell on the shape of the spectrum was determined.

【 授权许可】

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