Finite difference method calculations of long-range X-ray absorption fine structure for copper over k ≈ 20 Å-1

被引：8

作者：

Bourke, J. D. ^{[1
]}

Chantler, C. T. ^{[1
]}

机构：

[1] Univ Melbourne, Sch Phys, Parkville, Vic 3010, Australia

来源：

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT | 2010年 / 619卷 / 1-3期

关键词：

X-ray absorption; Fine structure; Finite difference methods; XAFS; FDMNES; Copper; MASS ATTENUATION COEFFICIENTS; MEAN FREE PATHS;

D O I：

10.1016/j.nima.2009.10.121

中图分类号：

TH7 [仪器、仪表];

学科分类号：

0804 ; 080401 ; 081102 ;

摘要：

X-ray Absorption Fine Structure (XAFS) is calculated for copper using the cluster based Finite Difference Method for Near-Edge Structure (FDMNES). This approach is conventionally used to produce high accuracy XAFS theory in the near edge region, however, we demonstrate that it can be readily extended to encompass an energy range of more than 1.5 keV (k approximate to 20 angstrom(-1)) from the K absorption edge. Such calculations require extensions to FDMNES to account for thermal effects, in addition to broadening effects due to inelastic processes. Extended calculations beyond the range of near-edge structure also require consideration of technical constraints such as cluster sizes and densities. We find that with our approach, we are able to produce accurate theory ranging from the absorption edge to the smooth atom-like region at high energies, with a single consistent model that is free from any fitting parameters. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：33 / 36

页数：4

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