Organometallic sandwich complexes have been attracting tremendous
interest for their potential applications in electronics and
spintronics. Here, we systematically studied the structures, electronic
and magnetic properties of one dimensional (1D) transition metal
(TM)-anthracene (Ant) sandwich molecular wires (SMWs), [TM2Ant]∞ and
[TM3Ant]∞ (TM=Ti, V, Cr, Mn), based on density functional theory
calculations. Our results showed that all the 1D SMWs display normal
sandwich configurations with their binding energies closely related to
the choice of TM atoms. Excepting 1D [Mn2Ant]∞ and [Fe3Ant]∞
favoring antiferromagnetic ordering, most 1D [TM2Ant]∞ and
[TM3Ant]∞ SMWs display robust ferromagnetic feathers. Particularly,
1D [Cr3Ant]∞ SMW is revealed to be ferromagnetic half-metal with
large magnetic moment of 28.0µB per unit cell. Further spintransport
calculations double proved that 1D [Cr3Ant]∞ SMW are good
spintransport molecular devices. Our findings shed light on the
properties of 1D Ant based SMWs and propose a new way to design
potential electronic and spintronic devices.
Theoretical Study on Sandwich-Like Transition-Metal–Cyclooctatetraene Clusters and One-Dimensional Infinite Molecular Wires
