相关论文: On the properties of surface reconstructed silicon…

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…

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…

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…

In this paper we review the theory of silicon nanowires. We focus on nanowires with diameters below 10 nm, where quantum effects become important and the properties diverge significantly from those of bulk silicon. These wires can be…

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…

Coupling of two dielectric wires with rectangular cross-section gives rise to bonding and anti-bonding resonances. The latter is featured by extremal narrowing of the resonant width for variation of the aspect ratio of the cross-section and…

Electronic band structure and energetic stability of two types of and oriented silicon nanowires in beta-Sn phase with the surface terminated by hydrogen atoms were studied using density functional theory. It was found that beta-Sn…

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…

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…

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…

Photonic or electronic confinement effects in nanostructures become significant when one of their dimension is in the 5-300 nm range. Improving their development requires the ability to study their structure - shape, strain field,…

From first-principles calculations, we predict that transition metal (TM) atom doped silicon nanowires have a half-metallic ground state. They are insulators for one spin-direction, but show metallic properties for the opposite spin…

We introduce a general method which allows reconstruction of electronic band structure of nanocrystals from ordinary real-space electronic structure calculations. A comprehensive study of band structure of a realistic nanocrystal is given…

In the realm of colloidal nanostructures, with its immense capacity for shape and dimensionality control, the form is undoubtedly a driving factor for the tunability of optical and electrical properties in semiconducting or metallic…

Band gap modification for small-diameter (1 nm) silicon nanowires resulting from the use of different species for surface termination is investigated by density functional theory calculations. Because of quantum confinement, small-diameter…

Using concepts from fluid dynamics, a partial differential equation for the shape evolution of a metallic nanowire is derived from a semiclassical energy functional that includes electron-shell effects. A rich dynamics, involving movement…

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 calculate the resistance and mean free path in long metallic and semiconducting silicon nanowires (SiNWs) using two different numerical approaches: A real space Kubo method and a recursive Green's function method. We compare the two…

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…