Spin-electric coupling in Fe3 triangular single molecule magnet

The frustrated triangular single molecule magnets (SMMs) with half integer spins is an important class of molecular magnet that has potential application as qubits in quantum information processing. The lack of inversion symmetry allows these molecular qubits to be manipulated by an external electric field. Among several candidate triangular molecules, Fe₃O(NC₅H₅)₃(O₂CC₆H₅)₆ molecular cation is particularly exciting since this is the first triangular SMM in which spin-electric coupling effect is observed experimentally. In this work, we have generalised formalism to calculate chiral ground states of triangular SMMs to account for spin 5/2 SMMs. We also have derived an expression for spin-electric coupling in this SMM that can be calculated using first-principles density functional theory with non-collinear spins as implemented in NRLMOL code.