We investigate the electronic and magnetic properties of TbPc2 single ion magnets adsorbed on a graphene/Ni(111) substrate, by density functional theory (DFT), ab initio complete active space self-consistent field calculations, and X-ray magnetic circular dichroism (XMCD) experiments. Despite the presence of the graphene decoupling layer, a sizable antiferromagnetic coupling between Tb and Ni is observed in the XMCD experiments. The molecule-surface interaction is rationalized by the DFT analysis and is found to follow a relay-like communication pathway, where the radical spin on the organic Pc ligands mediates the interaction between Tb ion and Ni substrate spins. A model Hamiltonian which explicitly takes into account the presence of the spin radical is then developed, and the different magnetic interactions at play are assessed by first-principle calculations and by comparing the calculated magnetization curves with XMCD data. The relay-like mechanism is at the heart of the process through which the spin information contained in the Tb ion is sensed and exploited in carbon-based molecular spintronics devices.

Relay-Like Exchange Mechanism through a Spin Radical between TbPc2 Molecules and Graphene/Ni(111) Substrates / Marocchi, Simone; Candini, Andrea; Klar, David; Van Den Heuvel, Willem; Huang, Haibei; Troiani, Filippo; Corradini, Valdis; Biagi, Roberto; De Renzi, Valentina; Klyatskaya, Svetlana; Kummer, Kurt; Brookes, Nicholas B.; Ruben, Mario; Wende, Heiko; Del Pennino, Umberto; Soncini, Alessandro; Affronte, Marco; Bellini, Valerio. - In: ACS NANO. - ISSN 1936-0851. - ELETTRONICO. - 10:10(2016), pp. 9353-9360. [10.1021/acsnano.6b04107]

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