title: Charge and spin transport in single and packed ruthenium-terpyridine molecular devices: Insight from first-principles calculations.
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.
authors.affiliation: National Institute for Research and Development of Isotopic and Molecular Technologies (NIRDIMT), 65-103 Donath, Ro-400293, Cluj-Napoca, Romania.
authors.forename: C
authors.initials: C
authors.lastname: Morari
authors.affiliation: National Institute for Research and Development of Isotopic and Molecular Technologies (NIRDIMT), 65-103 Donath, Ro-400293, Cluj-Napoca, Romania.
authors.forename: L
authors.initials: L
authors.lastname: Buimaga-Iarinca
authors.affiliation: School of Physics and CRANN, Trinity College, Dublin 2, Ireland.|National Physical Laboratory, Teddington, TW11 0LW, United Kingdom.
authors.forename: I
authors.initials: I
authors.lastname: Rungger
authors.affiliation: School of Physics and CRANN, Trinity College, Dublin 2, Ireland.
authors.forename: S
authors.initials: S
authors.lastname: Sanvito
authors.affiliation: ICTM Institute, Université catholique de Louvain, 1348 Louvain-la-Neuve, Belgium.
authors.forename: S
authors.initials: S
authors.lastname: Melinte
authors.affiliation: IMCN Institute, Université catholique de Louvain, 1348 Louvain-la-Neuve, Belgium.|European Theoretical Spectroscopy Facility (ETSF), 1348 Louvain-la-Neuve, Belgium.
authors.forename: G-M
authors.initials: GM
authors.lastname: Rignanese