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Networks of silicon nanowires possess intriguing electronic properties surpassing the predictions based on quantum confinement of individual nanowires. Employing large-scale atomistic pseudopotential computations, as yet unexplored branched…
The atomic structure and elastic properties of silicon carbide nanowires of different shapes and effective sizes were studied using density functional theory and classical molecular dynamics. The surface relaxation led to surface…
We investigated the properties of stability and plasticity of silicon nanowires using molecular dynamics simulations. We considered nanowires with <100>, <110> and <112> growth directions with several diameters and surface facet…
Silicon nanowires have attracted considerable interest due to their wide-ranging applications in nanoelectromechanical systems and nanoelectronics. Molecular dynamics simulations are powerful tools for studying the mechanical properties of…
The geometrical and electronic structure properties of $<100>$ and $<110>$ silicon nanowires in the absence of surface passivation are studied by means of density-functional calculations. As we have shown in a recent publication [R. Rurali…
Metal nanowires exhibit a number of interesting properties: their electrical conductance is quantized, their shot-noise is suppressed by the Pauli principle, and they are remarkably strong and stable. We show that many of these properties…
Nanowires have been considered for a number of applications in nanometrology. In such a context, we have explored the possibility of using ultrathin twisted nanowires as torsion nanobalances to probe forces and torques at molecular level…
A simulation framework that couples atomistic electronic structures to Boltzmann transport formalism is developed and applied to calculate the transport characteristics of thin silicon nanowires (NWs) up to 12nm in diameter. The…
Nanowires play a pivotal role across a spectrum of disciplines such as nanoelectromechanical systems, nanoelectronics, and energy applications. As nanowires continue to diminish in dimensions, their mechanical characteristics are…
Nanoelectronics requires the development of a priori technology evaluation for materials and device design that takes into account quantum physical effects and the explicit chemical nature at the atomic scale. Here, we present a…
We propose a review of the current knowledge about the synthesis, magnetic properties and applications of magnetic cylindrical nanowires and nanotubes. By "nano" we consider diameters reasonably smaller than a micrometer. At this scale,…
We study by means of density-functional calculations the role of lateral surface reconstructions in determining the electrical properties of <100> silicon nanowires. The different lateral reconstructions are explored by relaxing all the…
Silicon nanowires grown along the <100>-direction with a bulk Si core are studied with density functional calculations. Two surface reconstructions prevail after exploration of a large fraction of the phase space of nanowire…
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…
We present a first-principles study of the electronic properties of silicon clathrate nanowires intercalated with various types of alkali or alkaline-earth atoms. We find that the band structure of the nanowires can be tuned by varying the…
We consider electrons in tubular nanowires with prismatic geometry and infinite length. Such a model corresponds to a core-shell nanowire with an insulating core and a conductive shell. In a prismatic shell the lowest energy states are…
This review focuses on the investigation and enhancement of the thermoelectric properties of semiconducting nanowires (NWs). NWs are nanostructures with typical diameters between few to hundreds of nm and length of few to several microns,…
Colloidal nanoparticles developed as interesting objects to establish two- or three-dimensional super-structures with properties not known from conventional bulk materials. Beyond, the properties can be tuned and quantum effects can be…
Utilizing atomistic lattice dynamics and scattering theory, we study thermal transport in nanodevices made of 10 nm thick silicon nanowires, from 10 to 100 nm long, sandwiched between two bulk reservoirs. We find that thermal transport in…
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…