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

Autor:	Francisco Colmenero, Álvaro Lobato, Vicente Timón
Jazyk:	angličtina
Rok vydání:	2022
Předmět:	copper squarate metal organic frameworks crystal structure elasticity compressibility functions negative linear compressibility Chemistry QD1-999
Zdroj:	Solids, Vol 3, Iss 2, Pp 374-384 (2022)
Druh dokumentu:	article
ISSN:	2673-6497
DOI:	10.3390/solids3020026
Popis:	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.
Databáze:	Directory of Open Access Journals
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