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Playing the Quantum Chemical Slot Machine: An Exploration of ABX 2 Compounds

Playing the Quantum Chemical Slot Machine: An Exploration of ABX 2 Compounds. Daniel C. Ralph, Cornell University, ECCS - 0335765.

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Playing the Quantum Chemical Slot Machine: An Exploration of ABX 2 Compounds

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  1. Playing the Quantum Chemical Slot Machine: An Exploration of ABX2 Compounds Daniel C. Ralph, Cornell University, ECCS - 0335765 We performed calculations to explore the structures and electronic properties of a number of real and hypothetical ABX2 compounds, where A = alkali metal, alkaline earth metal, or La; B = Ti, Fe, Cu, or Pt, and X = C, O, S, C2, H2, or F. A number of different possible structural variations were investigated, some obvious and some exotic. Careful attention was given to the d-orbital splitting patterns and magnetic states of the compounds, as well as their stability. The most interesting compounds that emerged were: (a) the carbide SrFe(C2)2, containing an unusual C-C distance of 1.267 Å, (b) the AeTiO2 series with Ti bonding that is part σ and part π, and (c) NaPtF2, for which an unusal hexagonal layering of (PtF2)- molecules was found. T. J. Cahill, N. M. Gerovac, M. J. Bucknum, R. Hoffmann, Cornell University Inorganic Chemistry, 49, 249 (2010) Work performed at Cornell NanoScale Facility

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