Related papers: Electronic and atomic shell structure in aluminum …
Based on first-principles calculations we showed that superlattices of periodically repeated junctions of hydrogen saturated silicon nanowire segments having different lengths and diameters form multiple quantum well structures. The band…
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…
Monte Carlo simulations, supplemented by ab initio calculations, shed light into the energetics and thermodynamic stability of nanostructured amorphous carbon. The interaction of the embedded nanocrystals with the host amorphous matrix is…
The structural and electronic properties of aluminum covered single wall carbon nanotubes (SWNT) are studied from first-principles for a large number of coverage. Aluminum-aluminum interaction that is stronger than aluminum-tube…
Recent advances in single atom manipulation have made it possible to create "wires" in the form of atomic scale linear structures on a semiconductor surface. If such structures are to be used in future electronic devices, it will be…
Quantum behavior of superconducting nanowires may essentially depend on the employed experimental setup. Here we investigate a setup that enables passing equilibrium supercurrent across an arbitrary segment of the wire without restricting…
Possible dimerization patterns and electronic structures in fullerene tubules as the one-dimensional pi-conjugated systems are studied with the extended Su-Schrieffer-Heeger model. We assume various lattice geometries, including helical and…
This thesis is dedicated to the synthesis, characterization and the study of electrical transport through metal nanowires and nanotubes. The metal nanowires(Ni, Cu) and nanotubes(Cu) are synthesised by electrochemical deposition in…
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…
Quasicrystals are assumed to be electronically stabilized by a Hume-Rothery type mechanism. This explains most of the peculiar properties of quasicrystals. The stabilization is investigated by electronic transport properties, as they depend…
Study on mechanical properties of one-dimensional layered titanate nanomaterials is crucial since they demonstrate important applications in various fields. Here, we conducted ex situ and in situ atomic-scale investigation on bending…
Thermally induced conductance jumps of metal nanowires are modeled using stochastic Ginzburg-Landau field theories. Changes in radius are predicted to occur via the nucleation of surface kinks at the wire ends, consistent with recent…
We demonstrate a theoretical analysis concerning the geometrical structures and electrical conduction of infinite monatomic gold and aluminum wires in the process of their elongation, based on first-principles molecular-dynamics simulations…
We use numerical simulations to show how noninteracting hard particles binding to a deformable elastic shell may self-assemble into a variety of linear patterns. This is a result of the nontrivial elastic response to deformations of shells.…
Nanolayered lamellae are common structures in nanoscience and nanotechnology, but most are nearly symmetric in layer thickness. Here, we report on the structure and mechanics of highly asymmetric and thermodynamically stable soft--hard…
The electronic structure and optical properties of metallic nanoshells are investigated using a jellium model and the Time Dependent Local Density Approximation (TDLDA). An efficient numerical implementation enables applications to…
Atomic nanolines are one dimensional systems realized by assembling many atoms on a substrate into long arrays. The electronic properties of the nanolines depend on those of the substrate. Here, we demonstrate that to fully understand the…
The use of quasi-elastic electron nucleus scattering is shown to provide significant constraints on models of the proton electromagnetic form factor of off-shell nucleons. Such models can be constructed to be consistent with constraints…
Graphynes and graphdiynes are carbon 2D allotrope structures presenting both sp2 and sp hybridized atoms. These materials have been theoretically predicted but due to intrinsic difficulties in their synthesis, only recently some of these…
Gold nanowires generated by mechanical stretching have been shown to adopt only three kinds of configurations where their atomic arrangements adjust such that either the [100], [111] or [110] zone axes lie parallel to the elongation…