Open AccessTuning of metal-metal bonding by counterion size in hypothetical AETiO2 compounds
Author(s) -
Ziaodong Wen
Publication year - 2011
Publication title -
osti oai (u.s. department of energy office of scientific and technical information)
Language(s) - English
Resource type - Journals
eISSN - 1520-5126
pISSN - 0002-7863
DOI - 10.1021/ja9064766
Subject(s) - counterion , metal , materials science , nanotechnology , chemistry , metallurgy , ion , organic chemistry
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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