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Structural, Electronic, and Magnetic Properties of One-Dimensional Organic Bimetal-Naphthalene Sandwich Nanowires

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journal contribution
posted on 08.03.2012 by Xiuyun Zhang, Jiu Han, Yongjun Liu, Jinlan Wang
We systematically investigate the structural, electronic, and magnetic properties of one-dimensional bimetallic naphethalene sandwich nanowires, [Np2V2TM2] (TM = Ti, Cr, Mn, Fe, Np = C10H8, naphethalene) by employing ab initio calculations. Three structures with different alignments of TM atoms (isomer-I, -II, -III) are considered, and they are all of high stability with exceptions of [Np2V2Mn2] (isomer-II, -III) and [Np2V2Fe2] (isomer-III). Furthermore, the electronic and magnetic properties of [Np2V2TM2] show clear dependence on chemical component and geometries. Most sandwich wires favor ferromagnetic coupling, while [Np2V2Ti2] (isomer-I, -III) shows antiferromagnetic ground states. Interestingly, [Np2V2Cr2] (isomer-II, -III), [Np2V2Mn2] (isomer-I), and [Np2V2Fe2] (isomer-I) are found to be robust ferromagnetic half-metals, and [Np2V2Cr2] (isomer-I) is a ferromagnetic quasi-half metal.