RT Journal Article
T1 Compressing the channels in the crystal structure of copper squarate metal-organic framework
A1 Colmenero Ruiz, Francisco
A1 Lobato Fernández, Álvaro
A1 Timón, Vicente
AB 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.
PB Multidisciplinary Digital Publishing Institute
SN 2673-6497
YR 2022
FD 2022
LK https://hdl.handle.net/20.500.14352/92207
UL https://hdl.handle.net/20.500.14352/92207
LA eng
NO 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
NO Ministerio de Ciencia e Innovación (España)
DS Docta Complutense
RD 6 abr 2025