School of Chemistry - Research Publications

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    Quantum Toroidicity in Single-Molecule Toroics: A Unifying Model Based on Heisenberg Spin Rings
    Hymas, K ; Soncini, A (Springer International Publishing, 2022)
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    The Role of Magnetic Dipole-Dipole Coupling in Quantum Single-Molecule Toroics
    Hymas, K ; Soncini, A (MDPI, 2022-05)
    For single-molecule toroics (SMTs) based on noncollinear Ising spins, intramolecular magnetic dipole–dipole coupling favours a head-to-tail vortex arrangement of the semi-classical magnetic moments associated with a toroidal ground state. However, to what extent does this effect survive beyond the semi-classical Ising limit? Here, we theoretically investigate the role of dipolar interactions in stabilising ground-state toroidal moments in quantum Heisenberg rings with and without on-site magnetic anisotropy. For the prototypical triangular SMT with strong on-site magnetic anisotropy, we illustrate that, together with noncollinear exchange, intramolecular magnetic dipole–dipole coupling serves to preserve ground-state toroidicity. In addition, we investigate the effect on quantum tunnelling of the toroidal moment in Kramers and non-Kramers systems. In the weak anisotropy limit, we find that, within some critical ion–ion distances, intramolecular magnetic dipole–dipole interactions, diagonalised over the entire Hilbert space of the quantum system, recover ground-state toroidicity in ferromagnetic and antiferromagnetic odd-membered rings with up to seven sites, and are further stabilised by Dzyaloshinskii–Moriya coupling.