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- Title
Mercury under Pressure acts as a Transition Metal: Calculated from First Principles.
- Authors
Botana, Jorge; Wang, Xiaoli; Hou, Chunju; Yan, Dadong; Lin, Haiqing; Ma, Yanming; Miao, Mao-sheng
- Abstract
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 HgF compounds transfers charge from the d orbitals to the F, thus behaving as a transition metal. Oxidizing Hg to +4 and +3 yielded the thermodynamically stable compounds HgF4 and HgF3. The former consists of HgF4 planar molecules, a typical geometry for d8 metal centers. HgF3 is metallic and ferromagnetic owing to the d9 configuration of Hg, with a large gap between its partially occupied and unoccupied bands under high pressure.
- Subjects
PHYSICAL &; theoretical chemistry; MERCURY; ELECTRONIC structure; NOBLE gases; TRANSITION metals; FERROMAGNETIC materials synthesis; QUANTUM chemistry
- Publication
Angewandte Chemie, 2015, Vol 127, Issue 32, p9412
- ISSN
0044-8249
- Publication type
Article
- DOI
10.1002/ange.201503870