Related papers: Metallic nanowires: multi-shelled or filled ?
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
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…
Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state, (ii) Krylov subspace and (iii)…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
A number of metal-based nanopowders such kinds as Fe, Co, Fe/Co alloy, Fe/C, Fe/organic shell were successfully produced by aerosol synthesis method. The mechanism of nanoparticles formation and the influence of experimental parameters on…
We have performed atomistic simulations for cylindrical multi-shell (CMS)-type Cu nanowires containing defects. Our investigation has revealed some physical properties that have not been detected in previous studies that have considered…
Metallic nanowires can exhibit fascinating physical properties. These unique properties often originate primarily from the quantum confinement of free electrons in a potential well, while electron-electron interactions do not play a…
Hydrodynamical SPH simulations of galaxy clusters are used to investigate the metal enrichment of the intracluster medium. The final metallicity abundances of the simulated clusters are determined according to the numerical resolution and a…
Various metallic structures of complex shape resembling living plant organisms (biomimetics) are produced as a result of selfassembly of nanowires growing on porous membranes in the course of pulse current electrodeposition. These…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
We report on three new types of nanoelectromechanical systems based on carbon nanotubes: an electromechanical nanothermometer, a nanorelay and a nanomotor. The nanothermometer can be used for accurate temperature measurements in spatially…
Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…
The interfaces between metal electrodes and liquid electrolytes are prototypical in electrochemistry. That is why it is crucial to have a molecular and dynamical understating of such interfaces for both electrical properties and chemical…
The field of plasmonics is capable of enabling interesting applications in the different wavelength ranges, spanning from the ultraviolet up to the infrared. The choice of plasmonic material and how the material is nanostructured have…
A nanoscale-sized Stirling engine with an atomistic working fluid has been modeled using molecular dynamics simulation. The design includes heat exchangers based on thermostats, pistons attached to a flywheel under load, and a regenerator.…
Electromagnetic waves impinging on three-dimensional helical metallic metamaterials have been shown to exhibit chiral effects of large magnitude both theoretically and in experimental realizations. Chirality here describes different…
Gamma - Iron Oxide prepared by sol -gel process was used to produce nanocomposites with polyaniline of varying aniline concentrations. TEM shows the presence of chain like structure for lower polyaniline concentration. The room temperature…
The self-assembly of metallic nanoparticles is a promising route to metasurfaces with unique properties for many optical applications, such as surface-enhanced spectroscopy, light manipulation, and sensing. We present an in-depth…
We perform a large-scale statistical analysis (> 2000 independent simulations) of the elongation and rupture of gold nanowires, probing the validity and scope of the recently proposed ductile-to-brittle transition that occurs with…
We review recent results on electronic and thermal transport in two different quasi one-dimensional systems: Silicon nanowires (SiNW) and atomic gold chains. For SiNW's we compute the ballistic electronic and thermal transport properties on…