Structure Determination of Disordered Materials from Diffraction Data

被引：94

作者：

Cliffe, Matthew J. ^{[1
]}

Dove, Martin T. ^{[1
]}

Drabold, D. A. ^{[2
]}

Goodwin, Andrew L. ^{[1
,3
]}

机构：

[1] Univ Cambridge, Dept Earth Sci, Cambridge CB2 3EQ, England

[2] Ohio Univ, Dept Phys & Astron, Athens, OH 45701 USA

[3] Univ Oxford, Inorgan Chem Lab, Dept Chem, Oxford OX1 3QR, England

来源：

PHYSICAL REVIEW LETTERS | 2010年 / 104卷 / 12期

基金：

英国工程与自然科学研究理事会;

关键词：

AB-INITIO DETERMINATION; REVERSE MONTE-CARLO; GEOMETRY OPTIMIZATION; ORDER; SI; SPECTROSCOPY; REFINEMENT; ALGORITHM;

D O I：

10.1103/PhysRevLett.104.125501

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We show that the information gained in spectroscopic experiments regarding the number and distribution of atomic environments can be used as a valuable constraint in the refinement of the atomic-scale structures of nanostructured or amorphous materials from pair distribution function (PDF) data. We illustrate the effectiveness of this approach for three paradigmatic disordered systems: molecular C-60, a-Si, and a-SiO2. Much improved atomistic models are attained in each case without any a priori assumptions regarding coordination number or local geometry. We propose that this approach may form the basis for a generalized methodology for structure "solution'' from PDF data applicable to network, nanostructured and molecular systems alike.

引用

页数：4

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