Emergence of Spinmerism for Molecular Spin-Qubits Generation.
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Abstract
Molecular platforms are regarded as promising candidates in the generation of units of information for quantum computing. Herein, a strategy combining spin-crossover metal ions and radical ligands is proposed from a model Hamiltonian first restricted to exchange interactions. Unusual spin states structures emerge from the linkage of a singlet/triplet commutable metal centre with two doublet-radical ligands. The ground state nature is modulated by charge transfers and can exhibit a mixture of triplet and singlet local metal spin states. Besides, the superposition reaches a maximum for 2 K M = K 1 + K 2 , suggesting a necessary competition between the intramolecular K M and inter-metal-ligand K 1 and K 2 direct exchange interactions. The results promote spinmerism , an original manifestation of quantum entanglement between the spin states of a metal centre and radical ligands. The study provides insights into spin-coupled compounds and inspiration for the development of molecular spin-qubits.