相关论文: Electron channels in biomolecular nanowires
The rapid progress in the field of molecular electronics has led to an increasing interest on DNA oligomers as possible components of electronic circuits at the nanoscale. For this, however, an understanding of charge transfer and transport…
Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…
Thin nanowires of silicon oxide were studied by pseudopotential density functional electronic structure calculations using the generalized gradient approximation. Infinite linear and zigzag Si-O chains were investigated. A wire composed of…
We have measured electron transport in small bundles of identical conducting Molybdenum Selenide nanowires where the number of weakly interacting one-dimensional chains ranges from 1-300. The linear conductance and current in these…
Electronic structure properties of nanowires (NW) with diameters of 1.5 nm and 3 nm based on semimetallic $\alpha$-Sn are investigated by employing density functional theory and perturbative $GW$ methods. We explore the dependence of…
We report a first principles systematic study of atomic, electronic, and magnetic properties of hydrogen saturated silicon nanowires (H-SiNW) which are doped by transition metal (TM) atoms placed at various interstitial sites. Our results…
Electrical conductance through various nanocontacts between gold electrodes is studied by using the density functional theory, scalar-relativistic pseudopotentials, generalized gradient approximation for the exchange-correlation energy and…
The low-energy electronic properties of one-dimensional nanowires formed by Pt atoms on Ge(001) are studied with scanning tunneling microscopy down to the millivolt-regime. The chain structure exhibits various dimerized elements at high…
We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements,…
We study the effects of charged impurity scattering on the electronic transport properties of <110>-oriented Si nanowires in a gate-all-around geometry, where the impurity potential is screened by the gate, gate oxide and conduction band…
We reveal the nature of transport and ferromagnetic properties of the GaAs structure with the single Mn {\delta}-doped layer. To modify the properties of the structure the electrically active radiation defects are created by irradiation…
We present a quaternion-inspired formalism specifically developed to evaluate the electric current that traverses a single molecule subjected to an externally applied voltage. The molecule of interest is covalently connected to two small…
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…
In this study, we conduct a first-principles analysis to explore the structural and electronic properties of curved biphenylene/graphene lateral junctions (BPN/G). We start our investigation focusing on the energetic stability of BPN/G by…
When a macroscopic metallic wire is subject to tensile stress, it necks down smoothly as it elongates. We show that nanowires with radii comparable to the Fermi wavelength display remarkably different behavior. Using concepts from fluid…
The layered iron superconductors are discussed using electronic structure calculations. The four families of compounds discovered so far, including Fe(Se,Te) have closely related electronic structures. The Fermi surface consists of…
Energetics and quantized conductance in jellium modeled nanowires are investigated using the local density functional based shell correction method, extending our previous study of uniform in shape wires [C. Yannouleas and U. Landman, J.…
We report on systematic study of electronic transport in low-biased, disordered graphene nanowires. We reveal the emergence of unipolar transport as the defect concentration increases beyond 0.3\% where an almost insulating behaviour is…
Based on ab initio density-functional-theory using generalized gradient approximation, we systematically study the optical and electronic properties of the insulating dense sodium phase (Na-hp4) reported recently [Ma \textit{et al.}, Nature…
We explore electron transport properties in a quantum wire attached to two metallic electrodes. A simple tight-binding model is used to describe the system and the coupling of the wire to the electrodes (source and drain) is treated through…