Determination of the Pore Direction in a Crystalline Metal-Organic Framework by Raman Spectroscopy and Periodic Calculations Based on the Electron Density Functional Theory
N. V. Slyusarenko, I. D. Yushina, E. A. Slyusareva, E. V. Golovkina, S. N. Krylova, A. N. Vtyurin, A. S. Krylov
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引用次数: 0
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.
期刊介绍：
The scope of Optoelectronics, Instrumentation and Data Processing encompasses, but is not restricted to, the following areas: analysis and synthesis of signals and images; artificial intelligence methods; automated measurement systems; physicotechnical foundations of micro- and optoelectronics; optical information technologies; systems and components; modelling in physicotechnical research; laser physics applications; computer networks and data transmission systems. The journal publishes original papers, reviews, and short communications in order to provide the widest possible coverage of latest research and development in its chosen field.
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