2026-06-27T23:17:04Zhttps://docta.ucm.es/rest/oai/request

oai:docta.ucm.es:20.500.14352/922072025-03-18T15:15:26Zcom_20.500.14352_14col_20.500.14352_15

00925njm 22002777a 4500 dc Colmenero Ruiz, Francisco author Lobato Fernández, Álvaro author Timón, Vicente author 2022 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. Colmenero, F.; Lobato, Á.; Timón, V. Compressing the Channels in the Crystal Structure of Copper Squarate Metal-Organic Framework. Solids 2022, 3, 374-384. https://doi.org/10.3390/solids3020026 2673-6497 10.3390/solids3020026 https://hdl.handle.net/20.500.14352/92207 https://doi.org/10.3390/solids3020026 Compressing the channels in the crystal structure of copper squarate metal-organic framework