DETERMINING THE DIRECTION OF PORES IN THE CRYSTALLINE ORGANOMETALLIC FRAMEWORK BY RAMAN SPECTROSCOPY AND DENSITY FUNCTIONAL THEORY CALCULATIONS
N. V. Slyusarenko1, I. D. Yushina2, E. A. Slyusareva1, E. V. Golovkina3, S. N. Krylova3, A. N. Vtyurin3, A. S. Krylov3
1Siberian Federal University, Krasnoyarsk, Russia
2South Ural State University, Chelyabinsk, Russia
3Kirensky Institute of Physics, Federal Research Center, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russia
Keywords: Raman spectroscopy, metal-organic frameworks, pore orientation, density functional theory
Abstract
A method is proposed for determining the orientation of the pore direction in metal-organic frameworks from the spectra of polarized Raman scattering. The method uses the sensitivity of the intensity of the Raman lines to the geometry of light propagation in the crystal. The efficiency of the method is demonstrated on DUT-8 (Ni, Co) crystals. The interpretation results are interpreted by analyzing the symmetry and direction of vibrations within the framework of periodic calculations of the electron density functional theory. The joint approach makes it possible to describe the vibrations and find the main orientation of the crystal, which is collinear to the direction of the pores. The knowledge of the pore orientation is necessary for solving adsorption problems and creating complex multicomponent materials based on metal-organic framework compounds.
|
