We have studied possible adsorption geometries of neutral NaCl clusters on the disordered surface of a large silicon model tip used in non-contact atomic force microscopy. The minima hopping method was used to determine low energy model tip configurations as well as ground state geometries of isolated NaCl clusters. The combined system was treated with density functional theory. Alkali halides ...

A new atomistic approach to Si device process simulation is presented. It is based on a Monte Carlo diffusion code coupled to a binary collision program. Besides diffusion, the simulation includes recombination of vacancies and interstitials, clustering and re-emission from the clusters, and trapping of interstitials. We discuss the simulation of a typical room-temperature implant at 40 keV, 53...

First principles electronic structure calculations on a free CrSi12 cluster, a CrSi12 2 dimer, and CrSi12 clusters supported on Si 111 surfaces have been carried out within a gradient corrected density functional formalism using a supercell approach. The ground state of CrSi12 is a Cr centered hexagonal biprism of Si atoms in which the Cr spin moment is completely quenched. As two CrSi12 motifs...

In cluster-based quasicrystals, tetrahedra located in conventional Tsai clusters may be replaced by single rare-earth $(R)$ ions at the cluster centers (pseudo-Tsai clusters). this study, we investigate effect of pseudo-Tsai incorporation on magnetic structures two approximants, Tsai-type Tb-Au-Si [denoted TAS(0)] and Ho-Au-Si HAS(52)] with partial replacement clusters, up to 52%. The mixture c...

UNLABELLED The article presents an experimental study of an issue of whether the formation of arrays of Ge quantum dots on the Si(001) surface is an equilibrium process or it is kinetically controlled. We deposited Ge on Si(001) at the room temperature and explored crystallization of the disordered Ge film as a result of annealing at 600 °C. The experiment has demonstrated that the Ge/Si(001) f...

Multiply charged cluster ions of silicon and carbon can be formed in pulsedlaser stimulated field evaporation. In general, the signal intensity decreases monotonically with the cluster size. However, a few cluster ion species stand out; these are species of greater stability. For Si, they are ~i," and ~i,", and for C they are c3+ and c5+. While Si field evaporates mostly as 2+ cluster ions, C f...

Au/Cu metallic films were deposited on p-Si(100) substrates with and without an Au upper layer by magnetron sputtering. The defect formation and nanoscale interfacial evolution at the Au/Cu and Cu/Si interfaces were studied by using Auger electron spectroscopy (AES) and high resolution transmission electron microscopy (HRTEM). The results showed that an increase in defects at the heterointerfac...

It is well known that sp bonding in carbon can result in stable cage structures, but pure Si clusters with similar cage structures are unstable. Using first-principles calculations, we show that a dodecahedral cage of silicon can be stabilized dynamically as well as energetically by doping with Ba, Sr, Ca, Zr, and Pb atoms to create structures of silicon similar to that of the smallest carbon f...

Stability and charge states of vacancy in Si$_{29}$ Si$_{38}$ clusters have been calculated by non-conventional tight-binding method molecular dynamics. Based on the theoretical calculations, it was shown that pure dimerized is unstable, while hydrogenated Si$_{29}$H$_{24}$ Si$_{38}$H$_{30}$ stable, but leads to a distortion its central part with transition symmetry from Td $C_{3v}$ change forb...

-We have investigated the influence of charge on the ground state structures for small Sin (n=5-10) clusters by using the full-potential linear muffin-tin orbital molecular-dynamics (FP-LMTO-MD) method. Addition or removal of one or two electrons does not change the geometrical configurations of the small Sin (n=5-10) clusters even though they undergo some structural distortion. But the structu...