Related papers: Near-perfect conduction through a ferrocene-based …
We study diffusive transport through ferromagnet - normal metal - ferromagnet (F-N-F) systems, with arbitrary but fixed magnetization directions of the ferromagnetic reservoirs and orientations of a magnetic field applied to the normal…
Spin-orbit coupled semiconducting nanowires with proximity-induced superconductivity are expected to host Majorana zero modes at their endpoints when a sufficiently strong magnetic field is applied. The resulting phase would be a…
Calculations of the conductance of a carbon nanotube (CNT)-molecule-CNT structure are in agreement with experimental measurements [1]. The features in the transmission correspond directly to the features of the isolated molecular orbitals.…
We investigate the transport properties of a quantum wire of weakly interacting fermions in the presence of local particle loss. We calculate current and conductance in this system due to applied external chemical potential bias that can be…
Recent experiment found a quantum length dependence of oligothiophene molecule conductance at low bias [Xu et al., nano Lett. \textbf{5}, 1491 (2005)], the long molecule has large conductance. By means of a first-principles method we obtain…
The possibility to combine and finetune properties of functional molecular materials by chemical design is particularly relevant for organic ferroelectrics. In this work, we investigate a class of organic molecular materials that show…
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.…
The conductance of a single metal-molecule-metal junction depends critically on the conformations of the molecule. In the simple case of a biphenyl, two phenyl rings linked together by a single C-C bond, the conductance is expected to…
Multi-Weyl semimetals are new types of Weyl semimetals which have anisotropic non-linear energy dispersion and a topological charge larger than one, thus exhibiting a unique quantum response. Using a unified lattice model, we calculate the…
Designing molecular nanowires with high electrical conductance that facilitate efficient charge transport over long distances is highly desirable for future molecular-scale circuitry. However, most molecular wires act as tunnel barriers,…
We study the conductance of an interconnect between two graphene leads formed by a single-atom carbon chain. Its dependence on the chemical potential and the number of atoms in the chain is qualitatively different from that in the case of…
We introduce a theoretical approach based on scattering theory and total energy methods that treats transport non-linearities, conformational changes and charging effects in molecular wires in a unified way. We apply this approach to…
Recently, different experiments on the transport through atomic-sized contacts made of ferromagnetic materials have produced contradictory results. In particular, several groups have reported the observation of half-integer conductance…
The rational design of single molecule electrical components requires a deep and predictive understanding of structure-function relationships. Here we explore the relationship between chemical substituents and the conductance of…
We performed studies of coherent electronic transport through a single walled carbon nanotube. In the calculations multiple scattering on the contacts and interference processes were taken into account. Conductance is a composition of…
Analytic results for the conductance of a molecular wire attached to mesoscopic tubule leads are obtained. They permit to study linear transport in presence of low dimensional leads in the whole range of parameters. In particular contact…
We present a hybrid method based on a combination of quantum/classical molecular dynamics (MD) simulations and a mod el Hamiltonian approach to describe charge transport through bio-molecular wires with variable lengths in presence o f a…
The excited state electronic structure of $\pi$ conjugated phenylene-acetylene oligomers is calculated using time-dependent density functional theory (TD-DFT) approaches. The theoretical fluorescence spectra are analyzed in terms of…
We study the electronic structure of an ordered array of poly(para-phenylene) chains produced by surface-catalyzed dehalogenative polymerization of 1,4-dibromobenzene on copper (110). The quantization of unoccupied molecular states is…
We investigate the conformation-dependent electron transfer in a biphenyl molecule within a simple tight-binding framework. The overall junction current and circular currents in two benzene rings driven by applied bias voltage are…