Molecular and spin dynamics in dimetallofullerenes with single-electron metal-metal bond

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Stabilization of single-electron metal–metal bond between rare-earth metals in dimetallofullerenes results in air stable paramagnetic molecules with unusual spin properties. Giant hyperfine coupling and a system of well-defined electron-nuclear spin levels are combined in these molecules with confinement of the spin within the protecting carbon cage, which makes it stable chemically but enables addressing and manipulation of the spin states with external stimuli. This combination of properties opens a way to implementation of such fullerene molecules in supramolecular architectures and spintronic devices with potential applications for quantum computing, spin polarized transport or magnetic field sensing. These applications will require improved control of the static and dynamic spin properties of dimetallofullerenes, such as g and hyperfine tensors, spin-lattice and spin-spin relaxation times, and decoherence mechanisms. Variability of the molecular structure and dynamics of metal atoms inside the fullerene also have a strong impact on the spin properties. In this project, the expertise of Leibniz Institute for Solid State and Materials Research (IFW Dresden) in the synthesis and characterization of endohedral metallofullerenes and their derivatives and the proficiency of Zavoisky Physical-Technical Institute (KPhTI Kazan, Subdivision of Science Federal Research Center «Kazan Scientific Center of Russian Academy of Sciences») in advanced continuous-wave and pulsed EPR studies and spin manipulation in molecular materials will be combined to develop a fundamental understanding of the relation between molecular and spin dynamics in dimetallofullerenes with single-electron metal-metal bonds. Toward this goal, IFW Dresden will optimize the synthesis and separation of such dimetallofullerenes and prepare an array of new compounds featuring different metals and their combinations, various fullerene cages, and diverse exohedral functionalizations. KPhTI Kazan will perform detailed study of the spin properties of these compounds by continuous wave and pulsed EPR methods at different temperatures, bands, and in different environments and matrices. Comprehensive analysis of the structural and spectroscopic data obtained by both groups will establish correlations between the molecular structure, static spin parameters, molecular dynamics, and spin dynamics and decoherence mechanisms.