Related papers: Cumulene Molecular Wire Conductance from First Pri…
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…
The electron transport through a monoatomic metallic wire connected to leads is investigated using the tight-binding Hamiltonian and Green's function technique. Analytical formulas for the transmittance are derived and M-atom oscillations…
We have analyzed the atomic arrangements and quantum conductance of silver nanowires generated by mechanical elongation. The surface properties of Ag induce unexpected structural properties, as for example, predominance of high aspect ratio…
Here we describe the design, single-molecule transport measurements, and theoretical modeling of a ferrocene-based organometallic molecular wire, whose bias-dependent conductance shows a clear Lorentzian form with magnitude exceeding 70% of…
We study linear electron transport through a molecular wire sandwiched between nanotube leads. We show that the presence of such electrodes strongly influences the calculated conductance. We find that depending on the quality and geometry…
Structural disorder is present in almost all experimental measurements of electronic transport through single molecules or molecular wires. To assess its influence on the conductance is computationally demanding, because a large number of…
We measure the conductance of amine-terminated molecules by breaking Au point contacts in a molecular solution at room temperature. We find that the variability of the observed conductance for the diamine molecule-Au junctions is much less…
Atomic-sized junctions of iron, created by controlled rupture, present unusually high values of conductance compared to other metals. This result is counter-intuitive since, at the nanoscale, body-centered cubic metals are expected to…
Spin-density-functional calculations of tip-suspended gold chains, with molecular oxygen, or dissociated oxygen atoms, incorporated in them, reveal structural transitions for varying lengths. The nanowires exhibit enhanced strength for both…
Achieving highly transmitting molecular junctions through resonant transport at low bias is key to the next-generation low-power molecular devices. Although, resonant transport in molecular junctions was observed by connecting a molecule…
We calculate non-perturbatively the inelastic effects on the conductance through a conjugated molecular wire-metal heterojunction, including realistic electron-phonon coupling. We show that at sub-band-gap energies the current is dominated…
The current voltage (IV) characteristics for perpendicular transport through two sequentially coupled wires of finite length is calculated analytically. The transport within a Coulomb blockade step is assisted by plasmon resonances that…
Understanding of charge transport mechanisms in nanoscale structures is essential for the development of molecular electronic devices. Charge transport through 1D molecular systems connected between two contacts is influenced by several…
We report first-principles calculations of the inelastic current-voltage (I-V) characteristics of a gold point contact and a molecular junction in the nonresonant regime. Discontinuities in the I-V curves appear in correspondence to the…
Charge transport measurements on flexible Mo$_{6}$S$_{3}$I$_{6}$ (MoSI) nanowires with different diameters in highly imperfect 2-terminal circuits reveal systematic power law behaviour of the conductivity $\sigma(T,V)$ as a function of…
Individual metallic single-wall carbon nanotubes show unsual non-Ohmic transport behaviors at high bias fields. For low resistance contact samples, the differential conductance dI/dV increases with increasing bias, reaching a maximum at…
We propose a mixed analytical-ab-initio method for the accurate calculation of the conductance in monovalent atomic wires. The method relies on the most general formula for ballistic transport through a monovalent wire, whose parameters can…
Electron transport characteristics through molecular wires are studied by using the Green's function formalism. Parametric calculations are performed based on the tight-binding model to investigate the transport properties through the…
We present a computational framework that integrates machine learning with high-throughput \textit{ab initio} calculations to screen over 2.8 million compounds for metallic transport. We identify several intermetallic candidates with…
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.…