Related papers: Amine-Linked Single Molecule Circuits: Systematic …
The conductance of a single-atom contact is sensitive to the coupling of this contact atom to the atoms in the leads. Notably for the transition metals this gives rise to a considerable spread in the observed conductance values. The mean…
We present a theoretical study of the electronic transport through single-molecule junctions incorporating a Pt6 metal cluster bound within an organic framework. We show that the insertion of this molecule between a pair of electrodes leads…
Coherent spin-dependent electronic transport is investigated in a molecular junction made of polymeric chain attached to ferromagnetic electrodes (Ni and Co, respectively). Molecular system is described by a simple Huckel model, while the…
The anchoring of the molecule to an electrode is known to be a key factor in single-molecule spintronics experiments. Likewise, a relaxation down to the most stable geometry is a critical step in theoretical simulations of transport through…
In the field of molecular electronics, particularly in quantum transport studies, the orientation of molecules plays a crucial role. This orientation, with respect to the electrodes, can be defined through the cavity of ring-shaped…
We have designed and synthesized five azulene derivatives containing gold- binding groups at different points of connectivity within the azulene core to probe the effects of quantum interference through single-molecule conductance…
We present an \emph{ab initio} study of the role of interference effects in the thermal conductance of single-molecule junctions. To be precise, using a first-principles transport method based on density functional theory, we analyze the…
Quantum interference, be it destructive or constructive, has a substantial influence on the magnitude of molecular conductance and consequently there is significant interest in predicting these effects. It is commonly thought that…
A many-body theory of molecular junction transport based on nonequilibrium Green's functions is developed, which treats coherent quantum effects and Coulomb interactions on an equal footing. The central quantity of the many-body theory is…
Extremely long coherence times, excellent single-qubit gate fidelities and two-qubit logic have been demonstrated with silicon metal-oxide-semiconductor spin qubits, making it one of the leading platforms for quantum information processing.…
The linear conductance of a molecular conductor oscillating between two metallic leads is investigated numerically both for Hubbard interacting and noninteracting electrons. The molecule-leads tunneling barriers depend on the molecule…
The effect of a magnetic field on the equilibrium spectral and transport properties of a single-molecule junction is studied using the numerical renormalization group method. The molecule is described by the Anderson-Holstein model in which…
A new azobenzene-thiophene molecular switch is designed, synthesized and used to form self-assembled monolayers (SAM) on gold. An "on/off" conductance ratio up to 7x1E3 (with an average value of 1.5x1E3) is reported. The "on" conductance…
The low conductance of nickel atomic junctions in the hydrogen environment is studied using the nonequilibrium Green's function theory combined with first-principles calculations. The Ni junction bridged by a $H_2$ molecule has a…
Ab initio calculations of phenyl dithiol connected to Au, Ag, Pd, and Pt electrodes are performed using non-equilibrium Green's functions and density functional theory. For each metal, the properties of the molecular junction are considered…
If the factors controlling the decay in single-molecule electrical conductance G with molecular length L could be understood and controlled, then this would be a significant step forward in the design of high-conductance molecular wires.…
Coherent electronic transport through individual molecules is crucially sensitive to quantum interference. Using exact diagonalization techniques, we investigate the zero-bias and zero-temperature conductance through $\pi$-conjugated…
This article takes a broad view of the understanding of magnetic bistability and magnetic quantum tunneling in single-molecule magnets (SMMs), focusing on three families of relatively simple, low-nuclearity transition metal clusters: spin S…
We calculate the zero temperature conductance and characteristic correlation functions of a molecule with a center of mass (CM) motion which modulates couplings to the leads. In the first model studied, the CM vibrational mode is…
We examine the robustness of single-molecule tunneling diodes to thermal-environmental effects. The diode comprises three fragments: two different conjugated chemical groups at the boundaries, and a saturated moiety in between, breaking…