title: Modelling copper-phthalocyanine/cobalt-phthalocyanine chains: towards magnetic quantum metamaterials.
abstract: The magnetic properties of a theoretically designed molecular chain structure CuCoPc2, in which copper-phthalocyanine (CuPc) and cobalt-phthalocyanine (CoPc) alternate, have been investigated across a range of chain structures. The computed exchange interaction for the α-phase CuCoPc2 is ∼ 5 K (ferromagnetic), in strong contrast to the anti-ferromagnetic interaction recently observed in CuPc and CoPc. The computed exchange interactions are strongly dependent on the stacking angle but weakly on the sliding angle, and peak at 20 K (ferromagnetic). These ferromagnetic interactions are expected to arise from direct exchange with the strong suppression of super-exchange interaction. These first-principles calculations show that π-conjugated molecules, such as phthalocyanine, could be used as building blocks for the design of magnetic materials. This therefore extends the concept of quantum metamaterials further into magnetism. The resulting new magnetic materials could find applications in the studies such as organic spintronics.
authors.affiliation: London Centre for Nanotechnology, University College London, Gower Street, London, WC1E 6BT, UK.
authors.forename: Wei
authors.initials: W
authors.lastname: Wu
mesh_terms: D007211:Indoles / Q000737:chemistry*; D060328:Magnetic Phenomena; D059346:Magnets / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D007211:Indoles; D009942:Organometallic Compounds; C063633:cobalt phthalocyanine; C015445:copper phthalocyanine