Determining Key Local Vibrations in the Relaxation of Molecular Spin Qubits and Single-Molecule Magnets
Determining Key Local Vibrations in the Relaxation of Molecular Spin Qubits and Single-Molecule Magnets
Herein we develop a simple first-principles methodology to determine the modulation that vibrations exert on spin energy levels, a key for the rational design of high-temperature molecular spin qubits and single-molecule magnets. This methodology is demonstrated by applying it to [Cu(mnt)$_2$]$^{2-}$ (mnt$^{2-}$ = 1,2-dicyanoethylene-1,2-dithiolate), a highly coherent complex, using DFT …