Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites.,ACS Central Science

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Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites.
ACS Central Science ( IF 12.7 ) Pub Date : 2018-02-06 , DOI: 10.1021/acscentsci.7b00555
Matthew Witman ₁ , Sanliang Ling ₂ , Peter Boyd ₃ , Senja Barthel ₃ , Maciej Haranczyk _{4,

5} , Ben Slater ₂ , Berend Smit _{1,

3}

Affiliation

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.

中文翻译：

将材料切成两半：一种用于生成晶体表面的图论方法及其对2D沸石的预测。

对于二维（2D）材料，从石墨烯和其他单层材料到原子薄晶体的科学兴趣正在迅速增长，以用于各种技术应用。尽管计算机设计方法对3D晶体的研究产生了巨大影响，但相比之下，旨在从其父级3D材料中发现原子薄的2D材料的算法却较为稀疏。我们假设，通过切断最小数量的键或单位面积上最小的总键能量，确定如何将3D材料切成两半（即形成Miller表面）可以深入了解首选的晶体面。我们通过实施图论技术来数学上形式化晶体最小切割面的枚举来回答这个问题。尽管该算法通常适用于不同类别的材料，但由于它们具有不同的结构拓扑结构，并且由于2D沸石与3D沸石相比具有令人鼓舞的催化和分离性能，因此我们将重点放在沸石材料上。我们在这里仅基于结构信息报告一个简单的描述符，该结构信息可预测沸石是否可能以2D形式合成，并正确识别已知分层2D沸石中的表达表面。该描述符的发现使我们能够突出显示尚未通过实验实现的也可以以2D形式合成的其他沸石。最后，我们的方法是通用的，因为可以应用数学形式主义来查找其他晶体学材料（例如金属-有机骨架）的最小切割面，

更新日期：2018-02-06

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