Abstract
Using first-principles calculations, we study the electronic and transport properties of rutheniumterpyridine molecules sandwiched between two Au(111) electrodes. We analyse both single and packed molecular devices, more amenable to scaling and realistic integration approaches. The devices display all together robust negative differential resistance features at low bias voltages. Remarkably, the electrical control of the spin transport in the studied systems implies a subtle distribution of the magnetisation density within the biased devices and highlights the key role of the Au(111) electrical contacts.
Highlights
Using first-principles calculations, we study the electronic and transport properties of rutheniumterpyridine molecules sandwiched between two Au(111) electrodes
The study of metallic complexes has been a mainstay for molecular electronics[1,2] and metallo-supramolecular chemistry[3,4,5]
The presence of a transition metal ion allows the tuning of the electronic transport through well-defined charge and possibly spin states of the molecular species
Summary
Using first-principles calculations, we study the electronic and transport properties of rutheniumterpyridine molecules sandwiched between two Au(111) electrodes. We analyse both single and packed molecular devices, more amenable to scaling and realistic integration approaches. The presence of a transition metal ion allows the tuning of the electronic transport through well-defined charge and possibly spin states of the molecular species. Recent experimental work on charge transport in transition metal coordination complexes revealed a rich physics including inelastic tunneling effects, negative differential resistance and Kondo resonances[32,35]. The Ru ion is bonded within an approximately octahedral environment to the two terpyridine derivatives linked to the Au(111) surfaces
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