论文标题
迈向单层共价有机框架的粗粒弹性
Towards coarse-grained elasticity of single-layer Covalent Organic Frameworks
论文作者
论文摘要
二维共价有机框架（2D COF）是一个有趣的2D材料类，因为它们的网状合成允许量身定制的结构和功能设计。对于他们的许多应用，机械稳定性和性能是一个重要方面。在这里，我们使用涉及基于密度功能的紧密结合方法的计算方法来计算具有蜂窝晶状体的约40个COF的平面弹性特性。基于这些计算，我们制定了两个粗粒描述：一个基于春季网络，第二个使用弹性梁网络。这些模型使我们能够将COF力常数连接到接头分子的分子力常数，从而有效地描述了弹性变形。为了说明这一方面，我们计算了包含石 - 孔缺陷的不同COF的变形能，并发现与粗粒的描述非常吻合。
Two-dimensional covalent organic frameworks (2D COFs) are an interesting class of 2D materials since their reticular synthesis allows the tailored design of structures and functionalities. For many of their applications the mechanical stability and performance is an important aspect. Here, we use a computational approach involving a density-functional based tight-binding method to calculate the in-plane elastic properties of about 40 COFs with a honeycomb lattice. Based on those calculations, we develop two coarse-grained descriptions: one based on a spring network and the second using a network of elastic beams. The models allow us to connect the COF force constants to the molecular force constants of the linker molecules and thus enable an efficient description of elastic deformations. To illustrate this aspect, we calculate the deformation energy of different COFs containing the equivalent of a Stone-Wales defect and find very good agreement with the coarse-grained description.
