Second-order transverse magnetic anisotropy induced by disorders in the single-molecule magnet Mn12

Abstract

For the single-molecule magnet Mn12, Cornia et al. recently proposed that solvent molecules may cause the quantum tunneling that requires a lower symmetry than S4. However, magnetic quantum tunneling and electron paramagnetic resonance experiments suggested that the proposed theory may not correspond to the measurements. In this regard, we consider positional disorder induced by the solvent molecules and orientational disorder by the methyl groups of a Mn12 molecule. We calculate, within density-functional theory, the second-order transverse magnetic anisotropy parameter E and an easy-axis tilting angle induced by the positional disorder and the E value by the orientational disorder. We also calculate the local magnetic anisotropy and the local easy axis for each inequivalent Mn site in different environments to investigate their effects on the global E value. We find that the hydrogen bonding between a Mn12 molecule and the solvent molecule is crucial to obtain a substantial E value and that the E value increases upon geometry relaxations. Our calculations on relaxed geometries show that the largest calculated E value is 0.016 K and that the largest tilting angle is 0.5 degrees. Our largest E value is comparable to experimental results but larger than Cornia et al.'s.

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Cited by in corpus (10)

• Single-molecule Nanomagnets
• Resonant Tunneling in Truly Axial Symmetry Mn12 Single-Molecule Magnets: Sharp Crossover between Thermally Assisted and Pure Quantum Tunneling
• Effect of extra electrons on the exchange and magnetic anisotropy in the anionic single-molecule magnet Mn12
• Transverse Magnetic Anisotropy in Mn12-acetate: Direct Determination by Inelastic Neutron Scattering
• Realization of random-field dipolar Ising ferromagnetism in a molecular magnet
• Pure and Random-Field Quantum Criticality in the Dipolar Ising Model: Theory of $M{n}_{12}$ acetates
• Incommensurate Transverse Anisotropy Induced by Disorder and Spin-Orbit-Vibron Coupling in Mn12-acetate
• Transverse Field Ising Ferromagnetism in Mn${}_{12}$-acetate-MeOH
• Modeling Magnetic Anisotropy of Single Chain Magnets in $|d/J|\ge 1$ Regime
• Quantum Fluctuations and Long-Range Order in Molecular Magnets