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...
| Autores: | , , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2022 |
| País: | España |
| Institución: | Universidad Complutense de Madrid (UCM) |
| Repositorio: | Docta Complutense |
| Idioma: | inglés |
| OAI Identifier: | oai:docta.ucm.es:20.500.14352/92207 |
| Acceso en línea: | https://hdl.handle.net/20.500.14352/92207 |
| Access Level: | acceso abierto |
| Palabra clave: | 544 Química física (Química) 2307 Química Física |
| Sumario: | 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. |
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