Seminár z fyziky tuhých látok - Mariana Derzsi (3.5.2019)
v piatok 3.5.2019 o 14:00 hod. v miestnosti F2/272
Od: Richard Hlubina
Prednášajúci: Mariana Derzsi (Materiálovotechnologická fakulta STU, Trnava)
Názov: Theoretical quest for AgCl2 in solid state
Termín: 29.3.2019, 14:00 hod., F2/272
Dichlorides of late transition metals (MCl2) adopt diverse crystal geometries. One finds among them diamagnetic charge transfer insulators with typical ionic crystal structures (M=Zn, Cd), magnetically ordered semiconductors (Cu, Ni), unusual disproportionated M1+/M3+ forms (Au) as well as cluster (Pd, Pt) and even quasi-molecular considerably covalent forms (Hg). Yet, one stoichiometry at the very centre of the block is still missing: AgCl2. Its ‘nonexistence’ is not obvious – on one hand dichlorides of Cu and Au siblings are known, but on the other Ag2+ is a powerfully electron-withdrawing species, which could render Cl- unstable with respect to electron transfer reactions [1-3]. Based on the solid state DFT calculations we propose possible dynamically stable structures with unusual electronic structures  among metal chlorides.
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