Abstract
In the framework of DFT (ABINIT package), we have performed atomic relaxations on the (Cu,Ag,Au)2X3 -, X = F, Cl, Br, I, At anion series. Opposite to linear (MX2)- anions, all (M2X3)- systems are triangular (C 2v symmetry). According to the system, we classified these anions in three categories according to the relative strength of electronegativity, chemical hardness, metallophilicity and van der Waals interaction. We found two bond-bending isomers: (Au2I3)- and (Au2At3)-.
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