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. © 2005 International Union of Crystallography Printed in Great Britain - all rights reserved.
Quantitative analysis of XANES spectra of disordered systems based on molecular dynamics / Otello Maria, Roscioni; D'Angelo, Paola; Giovanni, Chillemi; Lonaga S., Della; Maurizio, Benfatto. - In: JOURNAL OF SYNCHROTRON RADIATION. - ISSN 0909-0495. - STAMPA. - 12:1(2005), pp. 75-79. [10.1107/s0909049504028808]
Quantitative analysis of XANES spectra of disordered systems based on molecular dynamics
D'ANGELO, Paola;
2005
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. © 2005 International Union of Crystallography Printed in Great Britain - all rights reserved.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
