Negative linear compressibility in nanoporous metal–organic frameworks rationalized by the empty channel structural mechanism

Literature Information

Publication Date 2021-03-22
DOI 10.1039/D1CP00214G
Impact Factor 3.676
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Abstract

Zinc squarate tetrahydrate (ZnC4O4·4H2O) and titanium oxalate trioxide dihydrate (Ti2(C2O4)O3·2H2O) are nanoporous metal–organic frameworks possessing empty channels in their crystal structures. The crystal structures and mechanical properties of these materials are studied using first principles solid-state methods based on Density Functional Theory. The results show that they exhibit the negative linear compressibility (NLC) and negative Poisson's ratio (NPR) phenomena. The absolute value of the negative compressibilities are significant and the range of pressure for which NLC effects are shown is very wide. The detailed study of the deformation of the crystal structures under pressure reveals that the NLC effect in these compounds can be rationalized using the empty channel structural mechanism. Under isotropic compression, the channels are elongated along the direction of minimum compressibiity, leading to NLC. Furthermore, under compression along the direction of minimum compressibity, the unit-cell volume increases leading to negative volumetric compressibilty. The effect of hydration on the NLC effect in titanium oxalate trioxide dihydrate is investigated by studying the parent compound titanium oxalate trioxide trihydrate (Ti2(C2O4)O3·3H2O). The NLC effect in this material is reduced due to the reinforcement of the walls of the structural channels.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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