Compressing the Channels in the Crystal Structure of Copper Squarate Metal-Organic Framework

The crystal structure of a copper squarate metal-organic framework is fully determined using first principles methods based in density functional theory. The compressibility of this material is studied by optimizing the structure under different isotropic pressures and uniaxial stresses directed alo...

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Bibliographic Details
Published in:Solids 2022-06, Vol.3 (2), p.374-384
Main Authors: Colmenero, Francisco, Lobato, Álvaro, Timón, Vicente
Format: Article
Language:English
Subjects:
Chemical elements
compressibility functions
copper squarate
Crystal structure
Eigenvalues
elasticity
Mechanical properties
metal organic frameworks
negative linear compressibility
Phase transitions
Porous materials
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Summary:The crystal structure of a copper squarate metal-organic framework is fully determined using first principles methods based in density functional theory. The compressibility of this material is studied by optimizing the structure under different isotropic pressures and uniaxial stresses directed along the direction of minimum compressibility, [1 0 0]. Under isotropic compression, channels become wider along [1 0 0], leading to negative linear compressibility, NLC. Under compression along [1 0 0], the unit-cell volume increases leading to negative volumetric compressibility.
ISSN:2673-6497
2673-6497
DOI:10.3390/solids3020026