Ag6Cl4: the first silver chloride with rare Ag6 clusters from an ab initio study

Mariana Derzsi; Matej Uhliar; Kamil Tokár

doi:10.1039/d1cc03426j

Ag₆Cl₄: the first silver chloride with rare Ag₆ clusters from an ab initio study

Chem Commun (Camb). 2021 Oct 5;57(79):10186-10189. doi: 10.1039/d1cc03426j.

Authors

Mariana Derzsi^{1

2}, Matej Uhliar¹, Kamil Tokár^{1

3}

Affiliations

¹ Advanced Technologies Research Institute, Faculty of Materials Science and Technology in Trnava, Slovak University of Technology in Bratislava, Jána Bottu 8857/25, Trnava 917 24, Slovakia. mariana.derzsi@stuba.sk.
² Centre of New Technologies, University of Warsaw, Banacha 2c, 02097 Warsaw, Poland.
³ Institute of Physics, Slovak Academy of Sciences, Dúbravská cesta 9, 84511 Bratislava, Slovakia.

PMID: 34519315
DOI: 10.1039/d1cc03426j

Abstract

The first diamagnetic semiconducting silver subhalide, Ag₆Cl₄, featuring rare subvalent Ag₆ clusters with 2e^--6c bonds, 1D argentophilic d¹⁰-d¹⁰ intercluster interactions and 3D ionic connectivity ensured by Cl atoms has been predicted employing Density Functional Theory. Ag₆Cl₄ carries all unique features of Ag⁺ so far observed only in selected metal-rich oxides and as such represents an important addition to the discussion of the special bonding properties of silver with a filled d¹⁰-shell. Having appreciable formation enthalpy and dynamical stability, Ag₆Cl₄ should be in principle possible to synthesize as a metastable phase relative to AgCl.