Jiang Yibin, Cao Lingyun, Hu Xuefu, Ren Zikun, Zhang Cankun, Wang Cheng
Collaborative Innovation Center of Chemistry for Energy Materials, State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemical Engineering , Xiamen University , Xiamen 361005 , P.R. China.
College of Atmospheric Science , Nanjing University of Information Science and Technology , Nanjing 210000 , P.R.China.
Inorg Chem. 2018 Dec 17;57(24):15123-15132. doi: 10.1021/acs.inorgchem.8b02315. Epub 2018 Nov 28.
Powder X-ray diffraction (PXRD) is widely used to study atomic arrangements in ordered materials. The Bragg equation, which describes diffraction of a three-dimensional crystal, fails in two-dimensional (2D) cases. Complete integration of diffraction signals from a continuum instead of discrete directions in the Bragg equation is thus required for proper data interpretation of 2D materials. Furthermore, modeling of preferred orientation of the 2D crystals as well as geometric disorders are also of vital importance. Here, we present a complete integration method in real space (CIREALS) for PXRD simulation of monolayer or multilayer 2D crystals, especially 2D metal-organic layers and 2D covalent organic frameworks. By working in real space instead of reciprocal space, we can readily capture the 2D geometry and preferred orientation of these materials. The predicted PXRD patterns by CIREALS facilitates structure analysis of these new types of 2D material.
粉末X射线衍射（PXRD）被广泛用于研究有序材料中的原子排列。描述三维晶体衍射的布拉格方程在二维情况下不适用。因此，为了对二维材料进行正确的数据解释，需要对来自连续体而非布拉格方程中离散方向的衍射信号进行完全积分。此外，二维晶体择优取向的建模以及几何无序也至关重要。在此，我们提出一种实空间完全积分方法（CIREALS），用于单层或多层二维晶体的PXRD模拟，特别是二维金属有机层和二维共价有机框架。通过在实空间而非倒易空间中工作，我们可以轻松捕捉这些材料的二维几何结构和择优取向。CIREALS预测的PXRD图谱有助于对这些新型二维材料进行结构分析。
