Effect of low frequency phonons on structural properties of ZIFs with SOD topology
作者： Filip Formalik , Michael Fischer , Justyna Rogacka , Lucyna Firlej , Bogdan Kuchta
DOI: 10.1016/J.MICROMESO.2018.09.033
关键词: Low frequency 、 Phonon 、 Porous solids 、 Materials science 、 Chemical physics 、 Zeolitic imidazolate framework 、 Topology (chemistry) 、 Structure (category theory) 、 Molecule 、 Soft modes
摘要: Abstract The structural transformations of periodic structures are very often initiated by the dynamical fluctuation equilibrium structure. natural mechanical excitations in crystals called phonons. If energy these fluctuations is low, they can easily be transformed into static deformations which define new properties materials. This case so gate opening modify structure and adsorptive porous solids. Using example three SOD-type zeolitic imidazolate frameworks (ZIFs) containing linker molecules with different substituents, we show that analysis low-frequency phonons obtained from density-functional theory (DFT) calculations allows one to model observed understand microscopic mechanism this transformation.
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