Theoretical design of magnetic wires from acene and nanocorone derivatives

Theoretical calculations on a series of molecular models based on amino derivatives of linear and cycled acenes acting as organic linkers between two copper(ii) ions have shown a wire-like magnetic behaviour, so that the intermetallic magnetic communication does not vanish when the linker becomes larger due to its polyradical nature. Hence, these models can be considered as molecular magnetic wires, which can be used as active components for molecular spintronics, where the information transport is based on spin carriers instead of the more conventional charge transport. The nature of the spin ground state along these two series of models is governed by the topology of the organic linker, in agreement with the spin polarization mechanism, allowing a wide diversity in the design of molecular spintronic circuits. Different approaches to search for the more stable spin configuration have been tested, the most efficient being the one that allows generating a guess function that agrees with the spin polarization mechanism.