相关论文: Edge-driven transition in surface structure of nan…

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…

The 10-nm-scale structure in silicon cleavage is studied by the quantum mechanical calculations for large-scale electronic structure. The cleavage process on the order of 10 ps shows surface reconstruction and step formation. These…

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…

Freestanding silicene, a monolayer of Si arranged in a honeycomb structure, has been predicted to give rise to massless Dirac fermions, akin to graphene. However, Si structures grown on a supporting substrate can show properties that…

We report an experimental investigation of the edge effect on the room-temperature transport in graphene nanoribbon and graphene sheet (both single-layer and bilayer). By measuring the resistance scaling behaviors at both low and high…

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 report ab initio investigations of hexagon-shaped, [111]/[0001] oriented III-V semiconductor nanowires with varying crystal structure, surface passivation, surface orientation, and diameter. Their stability is dominated by the free…

Several methods are constructed for large-scale electronic structure calculations. Test calculations are carried out with up to 10^7 atoms. As an application, cleavage process of silicon is investigated by molecular dynamics simulation with…

The structure of the electron quantum size levels in spherical nanocrystals is studied in the framework of an eight--band effective mass model at zero and weak magnetic fields. The effect of the nanocrystal surface is modeled through 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…

The surface stress can have important effects on the elastic properties of nano-sized structures. Here we analyze the effect of surface stress on Mode-3 crack displacement and stress-field solutions under the assumption of linear…

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…

Graphene is generally considered to be a strong candidate to succeed silicon as an electronic material. However, to date, it actually has not yet demonstrated capabilities that exceed standard semiconducting materials. Currently…

Stone-Wales (SW) defects are favorably existed in graphenelike materials with honeycomb lattice structure and potentially employed to change the electronic properties in band engineering. In this paper, we investigate structural and…

The electromagnetic interaction between Ag nanoparticles on the top of the Si substrate and the incident light has been studied by numerical simulations. It is found that the presence of a dielectric layer with different thickness leads to…

We present the experimental data of the electric features of the silicon nanosandwichstructures obtained by silicon planar technology in the frameworks of the Hall geometry that represent the ultra-shallow silicon quantum well of 2 nm wide…

Using an approximate time-dependent density functional theory method, we calculate the absorption and luminescence spectra for hydrogen passivated silicon nanoscale structures with large aspect ratio. The effect of electron confinement in…

We investigate phase separation including elastic coherency effects in the bulk and at surfaces and find a reduction of the solubility limit in the presence of free surfaces. This mechanism favours phase separation near free surfaces even…

Heteroepitaxial strain can be a controlling factor in the lateral dimensions of 1-D nanostructures. Bi nanolines on Si(001) have an atomic structure which involves a large sub-surface reconstruction, resulting in a strong elastic coupling…

Silicon self-assembly at step edges in the initial stage of homoepitaxial growth on a vicinal Si(111) surface is studied by scanning tunneling microscopy (STM). The resulting atomic structures change dramatically from a parallel array of…