Related papers: Comment on "Density Functional Simulation of a Bre…
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…
The atomic structure and elastic properties of Y-silicon nanowire junctions of fork- and bough-types were theoretically studied and effective Young modulus were calculated using the Tersoff interatomic potential. In the final stages of…
We investigated the dynamics of single soft nano-tubes of phospholipids to extract nano-scale information such as size of tube, which are several tens to hundreds of nano-meters thick. The scaling law of the nano-tube dynamics in…
We study macroscopic electrical or thermal conductivity of a composite made of straight or coiled nanowires suspended in poorly conducting medium. We assume that volume fraction of the wires is so large that spaces occupied by them overlap,…
A simple empirical model and approach are introduced for calculation of the vibrational spectra of arbitrary single wall carbon nanotubes. Differently from the frequently used force constants description, the model employs only invariant…
Strain engineering provides a powerful means to tune the properties of two-dimensional materials. Accordingly, numerous studies have investigated the effect of bi- and uniaxial strain. Yet, the strain fields in many systems such as…
We show that a model of interacting electrons in one dimension is able to explain the order of magnitude as well as the temperature dependence of the critical supercurrents recently measured in nanotube samples placed between…
The nanoscale interaction between single emitters and plasmonic structures is traditionally studied by relying on near-perfect, deterministic, nanoscale-control. This approach is ultra-low throughput thus rendering systematic studies…
The shape of metallic constrictions of nanoscopic dimensions (necks) formed using a scanning tunneling microscope (STM) is shown to depend on the fabrication procedure. Submitting the neck to repeated plastic deformation cycles makes…
Breakthroughs in nanotechnology have enabled the large-scale fabrication of nanoparticles with varied compositions and structures. Yet, evaluating their electrical conductivities remains challenging due to high volume and individual…
The electronic structure of finite-length armchair carbon nanotubes has been studied using several ab-initio and semi-empirical quantum computational techniques. The additional confinement of the electrons along the tube axis leads to the…
The importance of finite-size effects for the electronic structure of long zigzag and armchair carbon nanotubes is studied. We analyze the electronic structure of capped (6,6), (8,0), and (9,0) single walled carbon nanotubes as a function…
Amorphous carbon nanotubes (a-CNT) with up to four walls and sizes ranging from 200 to 3200 atoms have been simulated, starting from initial random configurations and using the Gaussian Approximation Potential [Phys. Rev. B 95, 094203…
Water electrolysis in a microsystem is observed and analyzed on a short-time scale ~10 us. Very unusual properties of the process are stressed. An extremely high current density is observed because the process is not limited by the…
This paper introduces a new approach for simulating magnetic properties of nanocomposites comprising magnetic particles embedded in a non-magnetic matrix, taking into account the 3D structure of the system in which particles' positions…
A very common strategy to penetrate the cell membrane and access the internal compartment, consists of using sharp tips or nano needles. However recent experiments of cell penetration by atomic force microscopy tips show, contrary to…
Several nanoelectronic devices have been already proved. However, no architecture which makes use of them provides a feasible opportunity to build medium/large systems. Nanoarchitecture proposals only solve a small part of the problems…
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 effect of realistic metal electronic structure on the lower limit of resistivity in [100] oriented n-Si is investigated using full band Density Functional Theory and Semi-Empirical Tight Binding (TB) calculations. Using simulation unit…
Molecular self-assembly, the function of biomembranes, and the performance of organic solar cells rely on molecular interactions on the nanoscale. The understanding and design of such intrinsic or engineered heterogeneous functional soft…