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Electrical Control of Spin States of Ferrocene on Cu(111)

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journal contribution
posted on 17.09.2015, 00:00 by Yachao Zhang, Mingsen Deng
We show the effects of an applied electric field on the ground spin state of ferrocene (Fc) deposited on the Cu(111) surface. The main difficulty in determining the spin state of Fc is to describe accurately the strongly correlated 3d electrons, which we treat by the density functional theory plus U approach. Our calculations reveal that the ground state of Fc changes from the low-spin to the high-spin state upon increasing the electric field pointing along the surface normal. In particular, a large enough field can cause the adsorbed Fc molecule to exhibit spin crossover behavior. We explain the mechanism in terms of charge transfer and variations of the electronic structure of Fc. These findings open new perspectives for the local control of spin configurations in molecule-on-metal systems.