Structure Determination of Disordered Materials from Diffraction Data
Structure Determination of Disordered Materials from Diffraction Data
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DOI：
10.1103/physrevlett.104.125501
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发表时间：
2010-03-26
影响因子：
8.6
通讯作者：
Goodwin, Andrew L.
中科院分区：
文献类型：
--
作者：
Cliffe, Matthew J.;Dove, Martin T.;Goodwin, Andrew L.
我们表明，在光谱实验中获得的关于原子环境的数目和分布的信息可以作为从对分布函数(PDF)数据精化纳米结构或非晶态材料的原子级结构的有价值的约束。我们以三个典型的无序体系：分子C-60、a-Si和a-SiO_2为例说明了这种方法的有效性。在每种情况下都获得了大大改进的原子模型，而不需要任何关于配位数或局部几何的先验假设。我们认为，这种方法可以形成适用于网络、纳米结构和分子系统的PDF数据的结构“解决方案”的通用方法的基础。
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.