A comparative computational study of stability of candidate structures for an as-yet unknown silver dichloride AgCl is presented. It is found that all considered candidates have a negative enthalpy of formation, but are unstable towards charge transfer and decomposition into silver(I) chloride and chlorine within the DFT and hybrid-DFT approaches in the entire studied pressure range. Within SCAN approach, several of the "true" AgCl polymorphs (i.e. containing Ag(II) species) exhibit a region of stability below ca. 20 GPa. However, their stability with respect to aforementioned decomposition decreases with pressure by account of all three DFT methods, which suggests a limited possibility of high-pressure synthesis of AgCl. Some common patterns in pressure-induced structural transitions observed in the studied systems also emerge, which further testify to an instability of hypothetical AgCl towards charge transfer and phase separation.
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| http://dx.doi.org/10.1038/s41598-022-05211-0 | DOI Listing |
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