Spin transport and magnetic properties of a copper(II) coordination organometallic molecule

We study the effects of the characteristics of electrodes and electrode-molecule contacts on the spin-polarized transport properties of a dimeric CuII magnetic single-molecule [Cu2(L1)(hfac)2]·3CH3CN·H2O by density-functional theory (DFT) combined with the Keldysh nonequilibrium Green's-function (NEGF) formalism. It is found that the I-V curve shows negative differential resistance behavior due to the shifting of electrode band structure and the asymmetric coupling between the molecule and the electrodes under bias. In addition, the device presents integrated spintronic functionalities such as switch, spin valve and spin filter, associated with perfect negative magnetoresistance.