Ferromagnetically coupled cobalt-benzene-cobalt: the smallest molecular spin filter with unprecedented spin injection...

Here, we predict that the ferromagnetically coupled cobalt-benzene-cobalt system will act as the smallest molecular spin filter with unprecedented spin injection coefficient. To validate our in-silico observation, we have performed state-of-the-art nonequilibrium Green's function calculations and analyzed the density of states of cobalt at the relativistic and nonrelativistic level of theory. Remarkably, we found that unpaired 3d electrons of cobalt are not participating in the spin transport process like other transition metal containing multidecker complexes. Instead, an admixture of the outer-sphere 4s and 4p orbitals of cobalt along with the 2p orbital of carbon of the benzene moiety is contributing to the singly occupied highest molecular orbital in the majority spin channel that creates a path for coherent spin transport leading to the extremely high spin injection coefficient of the system. The absence of the 3d electrons of cobalt in the spin transport process has been carefully examined, and it was found that the nodal structure of the 3d orbital of cobalt is not at all suitable for bonding in the cobalt-benzene-cobalt system. The whole study indicates that the underlying mechanism of the spin filter action in cobalt-benzene-cobalt is completely distinctive from the other known materials.