Non-Collinearity in Small Magnetic Cobalt-Benzene Molecules

Abstract

Organometallic clusters based on transition metal atoms are interesting because possible applications in spintronics and quantum information. In addition to the enhanced magnetism at the nanoscale, the organic ligands may provide a natural shield again unwanted magnetic interactions with the matrices required for applications. Here we show that the organic ligands may lead to non-collinear magnetic order as well as the expected quenching of the magnetic moments. We use different density functional theory (DFT) methods to study the experimentally relevant three cobalt atoms surrounded by benzene rings (Co${}_3$Bz${}_3$). We found that the benzene rings induce a ground state with non-collinear magnetization, with the magnetic moments localized on the cobalt centers and lying on the plane formed by the three cobalt atoms. We further analyze the magnetism of such a cluster using an anisotropic Heisenberg model where the involved parameters are obtained by a comparison with the DFT results. These results may also explain the recent observation of null magnetic moment of Co${}_3$Bz${}_3^{+}$. Moreover, we propose an additional experimental verification based on electron paramagnetic resonance.

11 pages, 7 figures

References in corpus (6)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Will spin-relaxation times in molecular magnets permit quantum information processing?
• Noncollinear Magnetism in Density Functional Calculations
• Exchange coupling inversion in a high-spin organic triradical molecule
• Direct Observation of High-Spin States in Manganese Dimer and Trimer Cations by X-ray Magnetic Circular Dichroism Spectroscopy in an Ion Trap
• Chemical Bonding of Transition-metal Co${}_{13}$ Clusters with Graphene

Cited by in corpus (1)

• Strain-induced phase transition in CrI${}_3$ bilayers