title: Tuning of metal-metal bonding by counterion size in hypothetical AeTiO(2) compounds.
abstract: 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.
authors.affiliation: Department of Chemistry and Chemical Biology, Cornell University, Baker Laboratory, Ithaca, New York 14853-1301, USA.
authors.forename: Xiao-Dong
authors.initials: XD
authors.lastname: Wen
authors.forename: Thomas J
authors.initials: TJ
authors.lastname: Cahill
authors.forename: Roald
authors.initials: R
authors.lastname: Hoffmann
authors.forename: Akira
authors.initials: A
authors.lastname: Miura