Ferromagnetic sandwich-like wires constructed with transition metals and anthracene

Abstract

Properties of one-dimensional sandwich-like organometallic wires, [TM 2 (Ant)] 1 , constructed with transition metals (TM ¼ Sc, Ti, V, Cr, Mn, and Fe) and anthracene (Ant ¼ C14H10) are systematically investigated by first-principles calculations. Our results show that the properties of [TM 2 (Ant)] 1 are mainly determined by charge transfer and the magnetic properties in [TM 2 (Ant)] 1 are much more diverse than those in [TM(Bz)] 1 due to the fact that HOMO-LUMO gap of Ant is much smaller than that of benzene (Bz ¼ C6H6). In particular, [V 2 (Ant)] 1 and [Cr 2 (Ant)] 1 are found to be half-metallic ferromagnets, indicating that they are better than [TM(Bz)] 1 for spintronic devices due to high conductivity and stability. Furthermore, because the HOMO-LUMO gap of graphene flakes decreases with increasing size, the charge transfer effect may also manifest in sandwich-like wires based on graphene flakes and TM, which are also proposed to be potential candidates for spin transport. V

Lanthanides and actinides: Annual survey of their organometallic chemistry covering the year 2013

“…Treatment of [(Me 3 Si) 2 N] 3 Ln(-Cl)Li(THF) 3 with 1 equiv. of (N-C 6 H 5 NHCH 2 CH 2 ) (2,5-Me 2 C 4 H 2 N) afforded the first example of bis(amido) lanthanide complexes having the neutral pyrrole 5 transfer and the magnetic properties in [M 2 (Ant)] ∞ are much more diverse than those in [M(Bz)] ∞ due to the fact that HOMO-LUMO gap of anthracene is much smaller than that of benzene (Bz = C 6 H 6 ) [75]. In a related study, a systematic investigation on the structural, electronic, and magnetic properties of the sandwich clusters M 2 Np 2 (Np = naphthalene, M = Sc-Ni) via spin-polarized density functional theory calculations has been carried out.…”

Electronic and magnetic properties of single 3d-transition metals adsorbed on anthracene: a relativistic density functional theory study

“…On the other hand, one of the most important groups of magnetic objects is 3d-transition metal group (3d-TM). These atoms with open 3d atomic orbitals have spin and orbital polarisation potentials by virtue of their 3d orbital directions, where they can play a prime important role as a spin injector or detector in spintronic or molecular magnetism fabrications by adding on non-magnetic materials [18,19]. Anthracene (C 14 H 10 ) as a member of PAHs with three benzene-like rings is a two-dimensional organic semiconductor molecule with 4eV band gap energy, [20] exhibits strong electroluminescence in the blue region of the visible spectrum [21].…”