Speaker
Description
Silver chloride, AgCl, is well known crystalline solid that has been greatly recognized for its photoactive properties for two centuries and as such is intensively researched up to date. It can be prepared in variety of structural forms and morphologies and on various size scales. Intriguingly, no other crystallize phase of silver with chlorine is known [1]. This is quite surprising considering the richness of stoichiometries in other transition metal chlorides, the most frequent being apart from monochlorides also di- through pentachlorides. Recent ab initio study points out to conceivable existence of AgCl2 which should be targeted via non-equilibrium approaches [2]. The authors have demonstrated that stable AgCl2 structures can be all derived from cubic closed packed metal sublattice with counterions in the interstitial sites, which is a common structural building principle observed widely in metal halides. In our present contribution we have used this structural principle as starting point for modelling of a wide range of Ag-Cl phases [3]. Our ongoing study based on Density Functional Theory and evolutionary algorithms for crystal structure prediction reveals rich crystal chemistry in the Ag-Cl system including simple subchlorides, cluster compounds and ionic crystals with subsequent formation of polychlorine sublattices. Here we will present results of our crystal and electronic structure calculations that will reveal to what extend silver chlorides with varied Ag/Cl ratio follow close-packing principle and formulate the structural bonding principles for phases of silver with chlorine [4].
[1] H. Okamoto, JPED 37(2) (2016).
[2] M. Derzsi et al. Crystals, 9, 423 (2019).
[3] M. Uhliar, Bachelor thesis 2018, available at https://opac.crzp.sk/ and Master thesis, in preparation 2021.
[4] Uhliar et al., publication in preparation (2021).
| Speaker Country | Slovakia |
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