Abstract

A method for the determination of pore orientation in metal-organic framework structures by polarized Raman spectra is proposed. The method involves sensitivity of the line intensity of Raman scattering to the geometry of propagation in a crystal. The operability of the method is shown by DUT-8 (Ni, Co) crystals. The obtained results are interpreted based on analysis of symmetry and direction of vibrations within periodic calculations of the electron density functional theory. The simultaneous approach allowed us to describe the vibrations and to find the principal crystal orientation collinear to the pore direction. The information on the pore orientation is necessary for problems of adsorption and design of complex multicomponent materials based on metal-organic framework.

中文翻译：

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基于电子密度泛函理论的拉曼光谱和周期计算确定晶体金属有机框架的孔隙方向

摘要

提出了一种利用偏振拉曼光谱测定金属有机骨架结构中孔取向的方法。该方法涉及拉曼散射线强度对晶体中传播几何形状的敏感性。 DUT-8（Ni、Co）晶体显示了该方法的可操作性。所获得的结果是基于电子密度泛函理论的周期性计算中的对称性和振动方向的分析来解释的。同步方法使我们能够描述振动并找到与孔隙方向共线的主晶体取向。关于孔取向的信息对于基于金属有机骨架的复杂多组分材料的吸附和设计问题是必要的。