Abstract
AbstractWe show, using Density Functional Theory calculations, that the phase diagram at T = 0 K of the 2/3 Au0 + 1/3 AuIIIF3 mixture is greatly affected by the presence of elemental xenon. The formation of a quasimolecular Xe→AuIF adduct is expected at 16 GPa, if not precluded by a partial oxidation of Xe at pressures exceeding 7.5 GPa. The Xe→AuIF adduct should yield Xe and AuIF upon careful decompression at 14 GPa. This contrasts with the behaviour of a pure (2/3 Au, 1/3 AuF3) mixture, investigated by us recently, where direct synthesis of AuIF via a comproportionation reaction is expected at substantially larger pressures (23 GPa). Presence of Xe thus facilitates the formation reaction by decreasing the required formation pressure by about one third.The most stable detected polymorph of Xe→AuIF is monoclinic (P21/m) and it exhibits interesting features of the electronic band structure.
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