相关论文: Zigzag equilibrium structure in monatomic wires

In this article we employ density functional theory in the generalized gradient approximation to investigate the structural and electronic properties of the solid solution alloy $\text{Zn}\text{Se}_x\text{S}_{1-x}$ in the wurtzite…

The band alignment (BA) between two materials is a fundamental property that governs the functionality and performance of electronic, as well as electrochemical, devices. However, despite decades of study, the inability to separate surface…

We have investigated the electronic structure of the equiatomic EuAuMg, GdAuMg, YbAuMg and GdAgMg intermetallics using x-ray photoelectron spectroscopy. The spectra revealed that the Yb and Eu are divalent while the Gd is trivalent. The…

Dangling bond wires on Si(001) are prototypical one dimensional wires, which are expected to show polaronic and solitonic effects. We present electronic structure calculations, using the tight binding model, of solitons in dangling-bond…

For the metals Au, Pt and Ir it is possible to form freely suspended monatomic chains between bulk electrodes. The atomic chains sustain very large current densities, but finally fail at high bias. We investigate the breaking mechanism,…

We evaluate the electronic, geometric and energetic properties of quasi 1-D wires formed by dangling bonds on Si(100)-H (2 x 1). The calculations are performed with density functional theory (DFT). Infinite wires are found to be insulating…

We explore electron transport properties in honeycomb lattice ribbons with zigzag edges coupled to two semi-infinite one-dimensional metallic electrodes. The calculations are based on the tight-binding model and the Green's function method,…

First principle calculations of the conductance of gold wires containing 3-8 atoms each with 2.39 {\AA} bond length were performed using density functional theory. Three different configuration of wire/electrodes were used. For zigzag wire…

Ribbons of two-dimensional lattices have properties depending sensitively on the morphology of the two edges. For regular ribbons with two parallel straight edges, the atomic chains terminating the two edges may have more than one choices…

We present first principles calculations based on density functional theory for the conductance of monatomic Al wires between Al(111) electrodes. In contrast to the even-odd oscillations observed in other metallic wires, the conductance of…

The one-dimensional metallic states that appear at the zigzag edges of semiconducting two-dimensional transition metal di-chalcogenides (TMDCs) result from the intrinsic electric polarization in these materials, which for D$_{3h}$ symmetry…

Using a scanning tunnel microscope or mechanically controlled break junctions, atomic contacts of Au, Pt and Ir are pulled to form chains of atoms. We have recorded traces of conductance during the pulling process and averaged these for a…

We present the results of ab-initio density functional theory based calculations of the stability and reconstruction of zigzag edges in triangular graphene quantum dots. We show that, while the reconstructed pentagon-heptagon zigzag edge…

We have measured the phase coherence time, $\tau_{\phi},$ in long, narrow wires of Au, Ag, and Cu, over the temperature range 40 mK-6 K. In the Cu and Au wires, $\tau_{\phi}$ saturates at low temperature. In the Ag wire, $\tau_{\phi}$…

The structural and electronic properties of $A$TiO$_3$ ($A$=Ca, Sr, Ba) have been investigated under strain-free situation and with realistic constraints using first-principles calculations. We endeavored to find out the interplay between…

We present a first-principles study of a coherent relationship between the optimized geometry and conductance of a three-aluminum-atom wire during its elongation process. Our simulation employs the most definite model including…

We study Coulomb drag between two parallel disordered mesoscopic 1D-wires. By numerical ensemble averaging we calculate the statistical properties of the transconductance G_21 including its distribution. For wires with mutually uncorrelated…

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 demonstrate using scanning tunneling microscopy and spectroscopy the electron quantization within metallic Au atomic wires self-assembled on a Si(111) surface and segmented by adatom impurities. The local electronic states of wire…

We investigate electronic structures of Al quantum wires, both unsupported and supported on the (100) NaCl surface, using the density-functional theory. We confirm that unsupported nanowires, constrained to be linear, show magnetization…