Visualisation and characterisation of voids in crystalline materials
Visualisation and characterisation of voids in crystalline materials
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DOI：
10.1039/c0ce00683a
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发表时间：
2011-01-01
期刊：
影响因子：
3.1
通讯作者：
Spackman, Mark A.
中科院分区：
文献类型：
--
作者：
Turner, Michael J.;McKinnon, Joshua J.;Spackman, Mark A.
我们提出了一个简单的和更现实的替代传统的方法映射空的空间通过滚动探针球的可变半径的熔融球表示的分子晶体。基于原晶电子密度的等值面，这种方法可以用来定位和可视化晶体材料中的空隙空间，以及容易计算的表面积和体积的空隙。该方法是相当普遍的，计算速度快，并能够定位和表征所有的“空”的空间，而不仅仅是较大的空腔和通道，在分子晶体，有机，金属有机和无机聚合物。实例阐述了其应用于各种晶体系统，其中空隙一直是最近讨论的主题，包括多孔二肽，金属有机和共价有机框架。与现有的计算方法，以及与实验技术，提供估计的体积和表面积的空隙空间和孔隙率的结果进行比较。
We present a simple and more realistic alternative to the conventional approach of mapping void space by rolling a probe sphere of variable radius over a fused-sphere representation of a molecular crystal. Based on isosurfaces of the procrystal electron density, this approach can be used to locate and visualise the void space in crystalline materials, as well as readily compute surface areas and volumes of the voids. The method is quite general, computationally rapid, and capable of locating and characterising all "empty" space, and not just the larger cavities and channels, in molecular crystals, organic, metal-organic and inorganic polymers. Examples elaborate on its application to a variety of crystalline systems where voids have been the subject of recent discussion, including porous dipeptides, metal-organic and covalent organic frameworks. Comparison is made with existing computational methods, as well as with the results from experimental techniques that provide estimates of volumes and surface areas of void space and porosity.