Tuning of metal-metal bonding by counterion size in hypothetical AeTiO(2) compounds.
نویسندگان
چکیده
In a theoretical study of a "defect perovskite" structure of stoichiometry AeTiO(2) (AE = alkaline earth metal, Be, Mg, Ca, Sr, and Ba), we find substantial Ti-Ti bonding tuned by the size of the Ae(2+) cation. The bonding is one-dimensional, partially sigma, partially pi. These formal d(2) systems are expected to be nonmagnetic and metallic. A competing (for same Ae) structural alternative, an ordered rock-salt structure, is magnetic.
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ورودعنوان ژورنال:
- Journal of the American Chemical Society
دوره 131 41 شماره
صفحات -
تاریخ انتشار 2009