相关论文: Unusual conductance of polyyne-based molecular wir…

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 present first principles calculations of current-voltage characteristics (IVC) and conductance of Au(111):S2-cumulene-S2:Au(111) molecular wire junctions with realistic contacts. The transport properties are calculated using full…

We study the electronic and transport properties of two novel molecular wires made of atomic chains of carbon atoms (polyynes) capped with either, benzene-thiols or pyridines. While both molecules are structurally similar, the electrical…

High electrical conductance molecular nanowires are highly desirable components for future molecular-scale circuitry, but typically molecular wires act as tunnel barriers and their conductance decays exponentially with length. Here we…

Conduction in pristine conjugated polymers (other than polyacetylene) is by polaron hopping between sites corresponding to conjugation lengths. The strong increase of current $I$ with voltage $V$ observed for both emission-limited and ohmic…

Recent experiments by Venkatamaran {\em et al.} [Nature (London) {\bf 442}, 904 (2006)] on a series of molecular wires with varying chemical compositions, revealed a linear dependence of the conductance on $\mathrm{cos}^2\theta$, where…

The dependence of the transport properties on the specific location of the Fermi level in molecular electronics devices is studied by using electrodes of different materials. The zero-bias transport properties are shown to depend…

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…

Recently, superconductivity was discovered at very low densities in slightly misaligned graphene multilayers. Surprisingly, despite extremely low electronic density (about $10^{-4}$ electrons per unit cell), these systems realize…

Molecular wires with high electrical conductance are desirable components for future molecular-scale circuitry. However, their conductance typically decays exponentially with increasing length. Here, we report a novel discovery that the…

We validate that off-resonant electron transport across {\it ultra-short} oligomer molecular junctions is characterised by a conductance which decays exponentially with length, and we discuss a method to determine the damping factor via the…

We explore electron transport properties in molecular wires made of heterocyclic molecules (pyrrole, furan and thiophene) by using the Green's function technique. Parametric calculations are given based on the tight-binding model to…

Novel quasi two dimensional typically layered semimetals offer a unique opportunity to control the density and even the topology of the electronic matter. In intercalated MoTe2 type II Weyl semimetal the tilt of the dispersion relation…

As a half-metal is spin-polarized at its Fermi level by definition, it was conventionally thought to have little proximity effect to an s-wave superconductor. Here we show that, with interface spin-orbit coupling, $p_x +ip_y$…

Understanding phonon transport at a molecular scale is fundamental to the development of high-performance thermoelectric materials for the conversion of waste heat into electricity. We have studied phonon and electron transport in alkane…

Electronic conductance through a single molecule is sensitive towards its structural orientation between two electrodes, owing to the distribution of molecular orbitals and their coupling to the electrode levels, that are governed by…

The electrical conductivity of graphene containing point defects is studied within the binary alloy model in its dependence on the Fermi level position at the zero temperature. It is found that the minimal conductivity value does not have a…

Using a first principles approach, we study the electron transport properties of two molecules of length 2.5nm which are the building blocks for a new class of molecular wires containing fluorenone units. We show that the presence of side…

We present first principles calculations for the conductance of a hydrogen molecule bridging a pair of Pt electrodes. The transmission function has a wide plateau with T~1 which extends across the Fermi level and indicates the existence of…

The experimental value for the zero bias conductance of organic molecules coupled by thiol-groups to gold electrodes tends to be much smaller than the theoretical result based on density functional theory (DFT) calculations, often by orders…