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

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 reportTM(c-C₃H₂)(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(c-C₃H₂)clusters increases linearly with the number ofn, 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(c-C₃H₂)and 1D [Ti(c-C₃H₂)]_∞nanowire are nonmagnetic materials. This study reveals the potential application of the [TM(c-C₃H₂)]_∞nanowire in spintronics.