Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites.
Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites.
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DOI：
10.1021/acscentsci.7b00555
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发表时间：
2018-02-28
影响因子：
18.2
通讯作者：
Smit B
中科院分区：
文献类型：
--
作者：
Witman M;Ling S;Boyd P;Barthel S;Haranczyk M;Slater B;Smit B
从石墨烯和其他单层材料到原子薄晶体，人们对二维(2D)材料的科学兴趣正在迅速增长，用于各种技术应用。虽然在电子设计方法中，3D晶体的研究产生了很大的影响，但从其父3D材料中发现原子薄2D材料的算法相比之下更为稀疏。我们假设，通过切断最少数量的键或单位面积上最小数量的总键能来确定如何将3D材料切成两半(即形成哪个米勒表面)，可以深入了解首选的晶面。我们通过实现图论技术来对晶体的最小割面的计数进行数学形式化来回答这个问题。虽然该算法一般适用于不同类别的材料，但由于沸石材料具有不同的结构拓扑结构，并且与3D沸石相比，2D沸石具有良好的催化和分离性能，因此我们将重点放在沸石材料上。我们在这里报告了一个仅基于结构信息的简单描述符，该描述符预测沸石是否可能以2D形式合成，并正确地识别已知的层状2D沸石中的表达表面。这个描述符的发现使我们能够突出其他也可能以2D形式合成的沸石，这些分子筛还没有被实验实现。最后，我们的方法是通用的，因为数学形式可以用来寻找其他晶体材料的最小割面，例如金属-有机骨架、共价-有机骨架、沸石-咪唑骨架、金属氧化物等。图论技术被用来形式化晶面的生成，它应用于沸石得到了预测哪些沸石结构可以以2D形式合成的描述符。
Scientific interest in two-dimensional (2D) materials, ranging from graphene and other single layer materials to atomically thin crystals, is quickly increasing for a large variety of technological applications. While in silico design approaches have made a large impact in the study of 3D crystals, algorithms designed to discover atomically thin 2D materials from their parent 3D materials are by comparison more sparse. We hypothesize that determining how to cut a 3D material in half (i.e., which Miller surface is formed) by severing a minimal number of bonds or a minimal amount of total bond energy per unit area can yield insight into preferred crystal faces. We answer this question by implementing a graph theory technique to mathematically formalize the enumeration of minimum cut surfaces of crystals. While the algorithm is generally applicable to different classes of materials, we focus on zeolitic materials due to their diverse structural topology and because 2D zeolites have promising catalytic and separation performance compared to their 3D counterparts. We report here a simple descriptor based only on structural information that predicts whether a zeolite is likely to be synthesizable in the 2D form and correctly identifies the expressed surface in known layered 2D zeolites. The discovery of this descriptor allows us to highlight other zeolites that may also be synthesized in the 2D form that have not been experimentally realized yet. Finally, our method is general since the mathematical formalism can be applied to find the minimum cut surfaces of other crystallographic materials such as metal–organic frameworks, covalent-organic frameworks, zeolitic-imidazolate frameworks, metal oxides, etc. A graph theory technique is used to formalize the generation of crystal surfaces, and its application to zeolites yields a descriptor that predicts which zeolite structures can be synthesized in 2D form.
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影响因子：
4.2
作者：
Earl, David J.;Deem, Michael W.
通讯作者：
Deem, Michael W.
影响因子：
1.1
作者：
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DOI：
10.1109/tpami.2004.60
发表时间：
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影响因子：
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影响因子：
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作者：
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通讯作者：
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