Published February 9, 2005 | Version v1
Journal article Metadata-only

Reverse Monte Carlo refinement of molecular and condensed systems by x-ray absorption spectroscopy

Creators

  • 1. Istituto Nazionale per la Fisica della Materia (INFM) and Dipartimento di Fisica, Universita degli Studi di Camerino, Via Madonna delle Carceri, I-62032 Camerino, MC (Italy)

Description

We have developed a successful method for structural refinement, based on the reverse Monte Carlo (RMC) algorithm, that can be applied simultaneously to diffraction and x-ray absorption (XAS) data. The method is designed to study molecular and condensed systems incorporating all of the advances related to the application of modern multiple-scattering (MS) codes and the n-body expansion for XAS data-analysis (GNXAS). Convergence properties and the dependence of the structural model upon specific features of the XAS spectra and calculation parameters are discussed. Limitations and advances of the method are elucidated in the light of the structural sensitivity of the XAS technique

Availability note (English)

Available online at http://stacks.iop.org/0953-8984/17/S135/cm5_5_014.pdf or at the Web site for the Journal of Physics. Condensed Matter (ISSN 1361-648X) http://www.iop.org/

Additional details

Identifiers

URL
http://stacks.iop.org/0953-8984/17/S135/cm5_5_014.pdf; http://www.iop.org/;
DOI
10.1088/0953-8984/17/5/014;
PII
S0953-8984(05)91514-2;

Publishing Information

Journal Title
Journal of Physics. Condensed Matter
Journal Volume
17
Journal Issue
5
Journal Page Range
p. S135-S144
ISSN
0953-8984
CODEN
JCOMEL

Conference

Title
The first fifteen years of reverse Monte Carlo modelling
Acronym
2. workshop on reverse Monte Carlo (RMC) methods
Dates
9-11 Oct 2003
Place
Budapest (Hungary)

INIS

Country of Publication
United Kingdom
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
36035454
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; S36: MATERIALS SCIENCE;
Resource subtype / Literary indicator
Conference
Descriptors DEI
ABSORPTION; ABSORPTION SPECTRA; ABSORPTION SPECTROSCOPY; ALGORITHMS; CONVERGENCE; DATA ANALYSIS; MONTE CARLO METHOD; MULTIPLE SCATTERING; SENSITIVITY; STRUCTURAL MODELS; USES; X RADIATION; X-RAY DIFFRACTION; X-RAY SPECTRA; X-RAY SPECTROSCOPY
Descriptors DEC
CALCULATION METHODS; COHERENT SCATTERING; DIFFRACTION; ELECTROMAGNETIC RADIATION; IONIZING RADIATIONS; MATHEMATICAL LOGIC; RADIATIONS; SCATTERING; SORPTION; SPECTRA; SPECTROSCOPY