Related papers: Pentagonal nanowires: a first-principles study of …
We present a theoretical approach for understanding the stability of simple metal nanowires, in particular monovalent metals such as the alkalis and noble metals. Their cross sections are of order one nanometer so that small perturbations…
Common two-dimensional (2D) materials have a layered 3D structure with covalently bonded, atomically thin layers held together by weak van der Waals forces. However, in a recent transmission electron microscopy experiment, atomically thin…
Multiple spin density waves and related vortex-type magnetic structures in the itinerant electron system with inversion symmetry have been investigated on the basis of the Hubbard model and the generalized Hartree-Fock approximation…
Topological semimetals have emerged as an important class of quantum materials with novel electronic responses and unconventional transport phenomena. Among them, nodal-line semimetals are distinguished by band crossings that extend along…
We examine the structural properties of free standing II-VI and III-V semiconductors at the monolayer limit within first principle density functional theory calculations. A non-polar buckled structure was found to be favoured over a polar…
We present a theoretical description of a mechanism for self assembly in binary soft nanoparticle systems of the type which were studied experimentally by Talapin et al [1]. We focus on, in particular, the conditions for formation of…
We present an analytical study to the structure-modulated plasmonic angular momentum trapped on periodic metal-dielectric nano-wedges in the core region of a sectorial indefinite metamaterial. Employing a transfer-matrix calculation and a…
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…
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…
In this paper we investigated structural, electronic and magnetic properties of 3d (light) transition metal (TM) atomic chains using first-principles pseudopotential plane wave calculations. Periodic linear, dimerized linear and planar…
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 surface dynamics and thermodynamics of metal nanowires are investigated in a continuum model. Competition between surface tension and electron-shell effects leads to a rich stability diagram, with fingers of stability extending to…
We use first principles simulations to investigate the electronic properties of a set of carbon nanocages with a bipartite structure. These nanocages are exclusively formed by hexagonal and tetragonal rings and we show they feature frontier…
Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…
We have mechanically fabricated a Pd nanowire in solution under electrochemical potential control. A clear feature appeared in the conductance histogram when the electrochemical potential of the Pd wire was kept at the hydrogen evolution…
Arrays of parallel metallic nanowires are shown to provide a tunable, robust, and versatile platform for plasmon interconnects, including high-curvature turns with minimum signal loss. The proposed guiding mechanism relies on gap plasmons…
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…
A recent study of the photonic coupling between metallic nanowires has revealed new degrees of freedom in the system. Unexpected spin torques were induced on dimers when illuminated with linearly polarized plane-waves. As near-field…
The unusual structural stability of gold nanowires at large separations of gold atoms is explained from first-principles quantum mechanical calculations. We show that undetected light atoms, in particular hydrogen, stabilize the…
We have predicted a new phase of nitrogen with octagon structure in our previous study, which we referred to as octa-nitrogene (ON). In this work, we make further investigation on its electronic structure. The phonon band structure has no…