摘要：SummaryIn recent years, the study of the glassy structure of zeolitic imidazolate frameworks (ZIFs) has been a key breakthrough in glass science. Yet the theoretical understanding of the structure of these complex materials is still in its infancy, especially the short-range structure. The short-structural disorder of two ZIFs and their corresponding molten structure, namely, ZIF-4 and ZIF-62 are studied, usingab initiosimulations. Changes in short-range order are investigated, particularly the changes in bond length, bond angle, and tetrahedral unit volume. Furthermore, the asymmetric distribution of organic groups caused by the benzimidazole functional group leads to the difference in short-range disorder between ZIF-4 and ZIF-62 glasses, which contribute to the glass-forming ability difference.Graphical abstractDisplay OmittedHighlights•The ZIFs melting processes were studied byab initiomolecular dynamics simulation•Changes in short-range order (SRO) of molten ZIFs are investigated•Revealing the asymmetric distribution of bIm groups leads to the difference in SRO•The SRO of ZIFs can be used to compare the amorphous formation abilitiesChemistry;Inorganic materials;Materials science; Materials chemistry; Materials structure
