Stability of hypothetical AgIICl2 polymorphs under high pressure, revisited: a computational study
A comparative computational study of stability of candidate structures for an as-yet unknown silver dichloride AgCl 2 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...
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Veröffentlicht in: | Scientific reports 2022-01, Vol.12 (1), p.1153-1153, Article 1153 |
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Sprache: | eng |
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Zusammenfassung: | A comparative computational study of stability of candidate structures for an as-yet unknown silver dichloride AgCl
2
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” Ag
II
Cl
2
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
2
. Some common patterns in pressure-induced structural transitions observed in the studied systems also emerge, which further testify to an instability of hypothetical AgCl
2
towards charge transfer and phase separation. |
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ISSN: | 2045-2322 2045-2322 |
DOI: | 10.1038/s41598-022-05211-0 |