相关论文: Electron channels in biomolecular nanowires

We present a first-principle investigation of quadruple helix nanowires, consisting of stacked planar hydrogen-bonded guanine tetramers. Our results show that long wires form and are stable in potassium-rich conditions. We present their…

We present a first-principle study of the electronic and conduction properties of a few classes of nanowires constituted of guanine (G) molecules, self-assembled in different geometries. We first analyze the effect of the vertical…

The electronic structure of an infinite poly-guanine - poly-cytosine DNA molecule in its dry A-helix structure is studied by means of density-functional calculations. An extensive study of 30 nucleic base pairs is performed to validate the…

Multishell helical gold nanowires (HGNs) suspended between semi-infinite electrodes are found to exhibit peculiar electron-conduction properties by first-principles calculations based on the density functional theory. Our results that the…

Motivated by the wide ranging experimental results on the conductivity of DNA, we have investigated extraordinary configurations and chemical environments in which DNA might become a true molecular wire, perticularly from enhanced…

Equilibrium structure, local densities of states, and electronic transport in a gold nanowire made of a four-atom chain supported by two gold electrodes, which has been imaged recently by high-resolution electron microscopy, and chemical…

Using {\it ab initio} total energy density-functional theory calculations, we investigate the electronic, structural and magnetic properties of Manganese doped Germanium nanowires. The nanowires have been constructed along the [110]…

Electronic transport through DNA wires in the presence of a strong dissipative environment is investigated. We show that new bath-induced electronic states are formed within the bandgap. These states show up in the linear conductance…

Two forms of G4-DNA, with parallel and pairwise anti-parallel strands, are studied using atomic force microscopy. The directionality of the strands affects the molecules' structural properties (different height and length) and their…

We consider the electronic transport properties of phosphorus (P) doped silicon nanowires (SiNWs). By combining ab initio density functional theory (DFT) calculations with a recursive Green's function method, we calculate the conductance…

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…

We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…

Electrical properties of contact to p-type nitride semiconductor devices, based on gallium nitride were simulated by ab initio and by drift-diffusion calculations. The contact electric properties are shown to be dominated by electron…

Electronic structures of superconducting ternaries: La3Ni4Si4, La3Ni4Ge4, La3Pd4Si4, La3Pd4Ge4, and their non-superconducting counterpart, La3Rh4Ge4, have been calculated employing the full-potential local-orbital method within the density…

We investigate the influence of a dissipative environment which effectively comprises the effects of counterions and hydration shells, on the transport properties of short \DNA wires. Their electronic structure is captured by a…

We have carried out first principles electronic structure and total energy calculations for a series of ultrathin aluminum nanowires, based on structures obtained by relaxing the model wires of Gulseren et al. The number of conducting…

This dissertation presents an investigation into the electrical properties of two types of G4-DNA and several DNA-based molecules, targeting them as candidates for molecular wires and devices. Atomic force microscopy (AFM) and electrostatic…

Besides active, functional molecular building blocks such as diodes or switches, passive components as, e.g., molecular wires, are required to realize molecular-scale electronics. Incorporating metal centers in the molecular backbone…

Efficient doping of semiconductor nanowires remains a major challenge towards the commercialization of nanowire-based devices. In this work we investigate the growth regimes and electrical properties of MBE-grown p- and n-type gallium…

The electrical conduction properties of G4-DNA are investigated using a hybrid approach, which combines electronic structure calculations, molecular dynamics (MD) simulations, and the formulation of an effective tight-binding model…