Mercury under Pressure acts as a Transition Metal: Calculated from First Principles.

摘要: The inclusion of Hg among the transition metals is readily debated. Recently, molecular HgF4 was synthesized in a low‐temperature noble gas but the potential of Hg to form compounds beyond a+ 2 oxidation state in a stable solid remains unresolved. We propose high‐pressure techniques to prepare unusual oxidation states of Hg‐based compounds. Using an advanced structure search algorithm and first‐principles electronic structure calculations, we find that under high pressure Hg in Hg F compounds transfers charge …