Metal cyclopropenylidene sandwich cluster and nanowire: structural, electronic, and magnetic properties

Abstract

Abstract Organometallic sandwich clusters and nanowires can offer prototypes for molecular ferromagnet and nanoscale spintronic devices due to the strong coupling of local magnetic moments in the nanowires direction and experimental feasibility. Here, on the basis of first-principles calculations, we report TM n (c-C3H2) n+1 (TM = Ti, Mn; n = 1–4) sandwich clusters and 1D [TM(c-C3H2)]∞ sandwich nanowires building from transitional metal and the smallest aromatic carbene of cyclopropenylidene (c-C3H2). Based on the results of lattice dynamic and thermodynamic studies, we show that the magnetic moment of Mn n (c-C3H2) n+1 clusters increases linearly with the number of n, and 1D [Mn(c-C3H2)]∞ nanowire is a stable ferromagnetic semiconductor, which can be converted into half metal with carrier doping. In contrary, both Ti n (c-C3H2) n+1 and 1D [Ti(c-C3H2)]∞ nanowire are nonmagnetic materials. This study reveals the potential application of the [TM(c-C3H2)]∞ nanowire in spintronics.