Abstract
Spin transport in bimetallic pentalene complexes (CpM(pentalene)M′Cp;M,M′=Fe,Co,Ni) between two gold electrodes was investigated, using a Green’s function formalism under density functional theory. Variation of the metal atom species in the complexes gives a considerable change in their spin properties, with hetero-bimetallic complexes containing an odd number of electrons exhibiting spin filter behaviour. In contrast, alternation in the contact condition, whether Cp-anchoring or adducting by sulphur–gold bonds, had almost no effect on spin filter behaviour, but did lead to variation in electrical conduction. We examined suitable bimetallic pentalene complexes in order to enhance their spin filter efficiency.
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