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Determination of the Pore Direction in a Crystalline Metal-Organic Framework by Raman Spectroscopy and Periodic Calculations Based on the Electron Density Functional Theory

  • Optical-Physical Methods of Research and Measurement
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Optoelectronics, Instrumentation and Data Processing Aims and scope

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.

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ACKNOWLEDGMENTS

We are grateful to Dr. Irena Senkovska for the presented DUT-8 (Ni, Co) samples. The experiments were performed in the Common Use Center of the Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences.

Funding

This work was supported by the Russian Foundation for Basic Research (Russian Center of Scientific Information), project no. 21-52-12018.

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Authors and Affiliations

  1. Siberian Federal University, 660041, Krasnoyarsk, Russia

    N. V. Slyusarenko & E. A. Slyusareva

  2. South Ural State University, 454080, Chelyabinsk, Russia

    I. D. Yushina

  3. Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, 660036, Krasnoyarsk, Russia

    E. V. Golovkina, S. N. Krylova, A. N. Vtyurin & A. S. Krylov

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  1. N. V. Slyusarenko
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  3. E. A. Slyusareva
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  4. E. V. Golovkina
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Correspondence to A. S. Krylov.

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Translated by A. Nikol’skii

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Slyusarenko, N.V., Yushina, I.D., Slyusareva, E.A. et al. Determination of the Pore Direction in a Crystalline Metal-Organic Framework by Raman Spectroscopy and Periodic Calculations Based on the Electron Density Functional Theory. Optoelectron.Instrument.Proc. 59, 693–702 (2023). https://doi.org/10.3103/S8756699023060134

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