Role of charge transfer in hybridization-induced spin transition in metal-organic molecules

Abstract

The spin-crossover in organometallic molecules constitutes one of the most promising routes towards the realization of molecular spintronic devices. In this article, we explore the hybridization-induced spin-crossover in metal-organic complexes. We propose a minimal many-body model that captures the essence of the spin-state switching in a generic parameter space, thus providing insight into the underlying physics. Combining the model with density functional theory (DFT), we then study the spin-crossover in isomeric structures of Ni-porphyrin (Ni-TPP). We show that metal-ligand charge transfer plays a crucial role in the determination of the spin-state in Ni-TPP. Finally, we propose a spin-crossover mechanism based on mechanical strain, which does not require a switch between isomeric structures.

12 pages, 8 figures

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• Supramolecular Spin Valves
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Cited by in corpus (1)

• Designing a mechanically driven spin-crossover molecular switch via organic embedding