Abstract
We present a computational study of the magnetic and electronic transport properties of cumulene-based monocobaltocene and dicobaltocene complexes. We show that the odd cumulene-based dicobaltocene complexes are a potential candidate for the ferromagnetic material. The calculation of the zero-field splitting (ZFS) parameter D confirms that the odd cumulene-based dicobaltocene complexes can be used as potential single-molecule magnets. The monocobaltocene-based complexes are found to be a good spin filter, as demonstrated by the calculation of the transmission and current versus voltage curve. The orthogonal SOMOs of the dicobaltocene complexes make them weak or a nonspin filter despite having a high spin ground state.
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