Unveiling phonons in a molecular qubit with four-dimensional inelastic neutron scattering and density functional theory.

摘要: Phonons are the main source of relaxation in molecular nanomagnets, and different mechanisms have been proposed order to explain wealth experimental findings. However, very limited investigations on phonons these systems performed so far, yielding no information about their dispersions. Here we exploit state-of-the-art single-crystal inelastic neutron scattering directly measure for first time phonon dispersions a prototypical qubit. Both acoustic optical branches detected crystals [VO(acac)$${}_{2}$$] along directions reciprocal space. Using energies polarisation vectors calculated with Density Functional Theory, reproduce important qualitative features modes, such as presence low-lying branches. Moreover, evidence anti-crossings involving branches, significant transfers spin-phonon coupling strength between modes. Molecular nanomagnets potential applications storing both classical quantum information, benefit high scalability chemical synthesis. authors use theoretical methods investigate qubit candidate.