Related papers: Pentagonal nanowires: a first-principles study of …
In this work we study the structural stability and electronic properties of the Beryllium sulphide nanowires (NWs) in both zinc blende (ZB) and wurtzite (WZ) phases with triangle and hexagonal cross section, using first principle…
The rich novel materials class of iron based superconductors turned out to exhibit a very complex electronic structure, despite of the simplicity of their crystal structures. For various approaches to study the instability against magnetic…
The electronic properties of heterojunction electron gases formed in GaN/AlGaN core/shell nanowires with hexagonal and triangular cross-sections are studied theoretically. We show that at nanoscale dimensions, the non-polar hexagonal system…
Vortex rings are remarkably stable structures occurring in numerous systems: for example in turbulent gases, where they are at the origin of weather phenomena [1]; in fluids with implications for biology [2]; in electromagnetic discharges…
In this work, We combined fully atomistic molecular dynamics and finite elements simulations with mechanical testings to investigate the mechanical behavior of atomic and 3D-printed models of pentadiamond. Pentadiamond is a recently…
Diamondoids are a unique form of carbon nanostructure best described as hydrogen-terminated diamond molecules. Their diamond-cage structures and tetrahedral sp3 hybrid bonding create new possibilities for tuning electronic band gaps,…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
We use parametrized linear combination of atomic orbitals calculations to determine the stability, optimum geometry and electronic properties of nanometer-sized capped graphitic cones, called ``nano-horns''. Different nano-horn morphologies…
The search for theoretically predicted Wigner crystal in one-dimensional (1D) wires of structurally disordered materials exhibiting properties of charge-density-waves have remained unsuccessful. Based on the results of a low temperature…
Fabrication of atomic scale of metallic wire remains challenging. In present work, a nanoribbon with two parallel symmetric metallic and magnetic edges was designed from semiconductive monolayer PtS2 by employing first-principles…
Atomically precise placement of dopants in Si permits creating substitutional P nanowires by design. High-resolution images show that these wires are few atoms wide with some positioning disorder with respect to the substitutional Si…
We simulate the electron transport in vertical bi-layer nanowire which can be fabricated in molecular beam epitaxy process with lateral confinement potential formed by means of cleaved overgrowth or surface oxidization methods giving…
We report comprehensive high-accuracy molecular dynamics simulations using the ReaxFF forcefield to explore the structural changes that occur as Au nanowires are elongated, establishing trends as a function of both temperature and nanowire…
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…
In one-dimensional (1D) metallic systems, the diverging electron susceptibility and electron-phonon coupling collaboratively drive the electrons into a charge density wave (CDW) state. However, strictly 1D system is unstable against…
We present a nanomechanical device design to be used in a non-volatile mechanical memory point. The structure is composed of a suspended slender nanowire (width : 100nm, thickness 430nm length : 8 to 30$\mu$m) clamped at its both ends.…
Based on Monte Carlo (MC) computer simulations we study the structure formation of a system of magnetic nanorods. Our model particles consist of fused spheres with permanent magnetic dipole moments, as inspired by recent experiments. The…
Energetics and quantized conductance in jellium modeled nanowires are investigated using the local density functional based shell correction method, extending our previous study of uniform in shape wires [C. Yannouleas and U. Landman, J.…
The atomic structure, stacking sequences and electronic structure of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. It reveals that the common configurations of all FGNRs are racket-like structures…
The exploitation of the spin in charge-based systems is opening revolutionary opportunities for device architecture. Surprisingly, room temperature electrical transport through magnetic nanowires is still an unresolved issue. Here, we show…