Ligand Optimization for the Spin-Lattice Coupling of SingleMolecule Magnets Mn3
William Perry, Jie Gu, , Maher Yazback, Dianteng Chen, Mark Turiansky, Hai-Ping Cheng, X.-G. Zhang
Department of Physics and the Quantum Theory Project, University of Florida, Gainesville 32611, USA
Email: w.perry@ufl.edu
Single molecule magnets (SMM) exhibit a pseudo-multiferroicity which arises from structural changes that occur during spin state transitions. This spin-lattice coupling leads directly to magnetocapacitance which may also allow the spin state of the ground state to be tuned via strain. We propose that this tuning can be performed via replacement of the ligands which surround the SMMcore atoms, and we attempt to search for ligands which maximize the spin-lattice coupling in the SMM Mn3. We use density functional theory (DFT) calculations, Bayesian optimization, and slightly modified atomic environment vectors (AEVs) to perform the search. These techniques minimize the cost of searching through a large number of candidate ligands from the PubChem database. We present evidence that the spin-lattice coupling can be affected through a judicious choice of ligand.