Effect of low frequency phonons on structural properties of ZIFs with SOD topology

Filip Formalik; Michael Fischer; Justyna Rogacka; Lucyna Firlej; Bogdan Kuchta

doi:10.1016/j.micromeso.2018.09.033

Effect of low frequency phonons on structural properties of ZIFs with SOD topology

Filip Formalik, Michael Fischer, Justyna Rogacka, Lucyna Firlej, Bogdan Kuchta^*

^*Corresponding author for this work

Chemical and Biological Engineering

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

Abstract

The structural transformations of periodic structures are very often initiated by the dynamical fluctuation of the equilibrium structure. The natural mechanical excitations in crystals are called phonons. If the energy of these fluctuations is low, they can easily be transformed into static deformations which define new structural properties of the materials. This is the case in so called gate opening transformations which modify the structure and the adsorptive properties of porous solids. Using the example of three SOD-type zeolitic imidazolate frameworks (ZIFs) containing linker molecules with different substituents, we show that analysis of low-frequency phonons obtained from density-functional theory (DFT) calculations allows one to model the observed gate opening and to understand the microscopic mechanism of this structural transformation.

Original language	English (US)
Article number	109132
Journal	Microporous and Mesoporous Materials
Volume	304
DOIs	https://doi.org/10.1016/j.micromeso.2018.09.033
State	Published - Sep 2020

Funding

This work was supported by the Polish National Science Centre (NCN, grant no. 2015/17/B/ST8/00099). The calculations have been partially performed at the WCSS computer center of The Wroclaw University of Science and Technology, grant no 33. M. F. acknowledges funding by the Central Research Development Fund (CRDF) of the University of Bremen (Funding line 04 – Independent Projects for Post-Docs). A visit of F.F. to Bremen was funded by the MAPEX Center for Materials and Processes, University of Bremen, through a Ph.D. Research Grant. This work was supported by the Polish National Science Centre (NCN , grant no. 2015/17/B/ST8/00099 ). The calculations have been partially performed at the WCSS computer center of The Wroclaw University of Science and Technology , grant no 33 . M. F. acknowledges funding by the Central Research Development Fund (CRDF) of the University of Bremen (Funding line 04 – Independent Projects for Post-Docs). A visit of F.F. to Bremen was funded by the MAPEX Center for Materials and Processes, University of Bremen , through a Ph.D. Research Grant.

Keywords

Gate-opening
MOF
Phonon
Soft mode
ZIF

ASJC Scopus subject areas

General Chemistry
General Materials Science
Condensed Matter Physics
Mechanics of Materials

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10.1016/j.micromeso.2018.09.033

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title = "Effect of low frequency phonons on structural properties of ZIFs with SOD topology",

abstract = "The structural transformations of periodic structures are very often initiated by the dynamical fluctuation of the equilibrium structure. The natural mechanical excitations in crystals are called phonons. If the energy of these fluctuations is low, they can easily be transformed into static deformations which define new structural properties of the materials. This is the case in so called gate opening transformations which modify the structure and the adsorptive properties of porous solids. Using the example of three SOD-type zeolitic imidazolate frameworks (ZIFs) containing linker molecules with different substituents, we show that analysis of low-frequency phonons obtained from density-functional theory (DFT) calculations allows one to model the observed gate opening and to understand the microscopic mechanism of this structural transformation.",

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AU - Formalik, Filip

AU - Fischer, Michael

AU - Rogacka, Justyna

AU - Firlej, Lucyna

AU - Kuchta, Bogdan

PY - 2020/9

Y1 - 2020/9

N2 - The structural transformations of periodic structures are very often initiated by the dynamical fluctuation of the equilibrium structure. The natural mechanical excitations in crystals are called phonons. If the energy of these fluctuations is low, they can easily be transformed into static deformations which define new structural properties of the materials. This is the case in so called gate opening transformations which modify the structure and the adsorptive properties of porous solids. Using the example of three SOD-type zeolitic imidazolate frameworks (ZIFs) containing linker molecules with different substituents, we show that analysis of low-frequency phonons obtained from density-functional theory (DFT) calculations allows one to model the observed gate opening and to understand the microscopic mechanism of this structural transformation.

AB - The structural transformations of periodic structures are very often initiated by the dynamical fluctuation of the equilibrium structure. The natural mechanical excitations in crystals are called phonons. If the energy of these fluctuations is low, they can easily be transformed into static deformations which define new structural properties of the materials. This is the case in so called gate opening transformations which modify the structure and the adsorptive properties of porous solids. Using the example of three SOD-type zeolitic imidazolate frameworks (ZIFs) containing linker molecules with different substituents, we show that analysis of low-frequency phonons obtained from density-functional theory (DFT) calculations allows one to model the observed gate opening and to understand the microscopic mechanism of this structural transformation.

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Effect of low frequency phonons on structural properties of ZIFs with SOD topology

Abstract

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Keywords

ASJC Scopus subject areas

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