2026-06-29T02:33:38Zhttps://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

Compressing the channels in the crystal structure of copper squarate metal-organic framework Colmenero Ruiz, Francisco Lobato Fernández, Álvaro Timón, Vicente 544 Química física (Química) 2307 Química Física 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. Ministerio de Ciencia e Innovación (España) Depto. de Química Física Fac. de Ciencias Químicas TRUE pub 2024-01-10T11:01:36Z 2024-01-10T11:01:36Z 2022 journal article VoR https://hdl.handle.net/20.500.14352/92207 2673-6497 10.3390/solids3020026 eng info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-094814-B-C21/ES/MECANOQUIMICA EN CONDICIONES DE PRESION CONTROLADA: NUEVOS CONCEPTOS Y APLICACIONES EN QUIMICA/ FIS2016-77726-C3-1-P 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 Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/ open access application/pdf Multidisciplinary Digital Publishing Institute