Negative Linear Compressibility of Formate Crystals from the Viewpoint of Quantum Electronic Pressureстатья
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Дата последнего поиска статьи во внешних источниках: 15 февраля 2024 г.
Аннотация:Abstract: In order to understand the phenomenon of negative linear compressibility (NLC) in organiccrystals, it is necessary to investigate not only the structural features but also the electronic changestaking place under external hydrostatic pressure. It is also necessary to clarify which electronicproperties allow the quantification and comparison of the compressibility of crystals. In our study, thecrystal structures of sodium and cadmium formates under hydrostatic compression were modeled,as well as the and -phases of calcium formate. The changes in cell parameters and spatialdependences of the linear compressibility were analyzed, and the ranges of external pressure, whichmust be applied for NLC onset, were predicted for the sodium and -calcium formates. Although thebehavior of chemical bonds is not predicted by the sign or absolute value of the quantum electronicpressure, its relative change under external pressure clearly distinguishes the soft and rigid regions ina crystal. The relationship between the NLC values and the changes in quantum electronic pressurein the cavities of formate crystals was established.