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Using density functional theory calculations, we investigated the properties of few-layer silicene nanosheets, namely bilayers and trilayers, functionalized with group-III or group-V atoms of the periodic table. We considered the…
The structural and dynamical properties of four silicate liquids (silica, rhyolite, a model basalt and enstatite) are evaluated by ab initio molecular dynamics simulation using the density functional theory and are compared with classical…
Health concerns associated with the advent of nanotechnologies have risen sharply when it was found that particles of nanoscopic dimensions reach the cell lumina. Plasma and organelle lipid membranes, which are exposed to both the incoming…
Nanocrystals of indium oxide (In$_2$O$_3$) with sizes below 10 nm were prepared in alumina matrixes by using a co-pulverization method. The used substrates such as borosilicate glasses or (100) silicon as well as the substrate temperatures…
Understanding failure in nanomaterials is critical for the design of reliable structural materials and small-scale devices that have components or microstructural elements at the nanometer length scale. No consensus exists on the effect of…
Silicon carbide (SiC) is a highly promising material for the rapidly growing UV detection industry due to its visible-blindness, low dark current, and exceptional thermal and chemical stability. Despite these advantages, the performance of…
Silicon has long been the foundational semiconductor material for a broad range of electronic devices, owing to its numerous advantages: wide natural availability, ease of synthesis in both crystalline and amorphous forms, and relatively…
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 studied by means of computer simulations the low temperature properties of two-dimensional parahydrogen clusters comprising between 7 and 30 molecules. Computed energetics is in quantitative agreement with that reported in the only…
In the nanometric scale, alloy nanomaterials behave as new materials since they are able to display structures and properties which are different from those of the pure metal nanostructures or bulk alloys. In this work, the compositional…
The molecular structures of amorphous silica and crystalline quartz are used to predict their intrinsic strength and fracture toughness together with the theoretical strength of silicon dioxide. At the atomic scale, the amorphous silica is…
A convenient method has been developed to thin electron beam fabricated Silicon nanopillars under controlled surface manipulation by transforming the surface of the pillars to an oxide shell layer followed by the growth of sacrificial…
This dissertation aims to demonstrate that photoluminescence spectroscopy could be an efficient technique of functionalized carbon nanotube detection and imaging. The advances in nanotechnology and the potential growth in carbon nanotubes…
We present a novel approach for finding and evaluating structural models of small metallic nanoparticles. Rather than fitting a single model with many degrees of freedom, the approach algorithmically builds libraries of nanoparticle…
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…
One of the breakthrough areas of physical science over the past decade has been research in the field of nanostructured materials of various substances, almost all of the properties of which differ sharply from the properties of macroscopic…
We consider simple models of tunneling of an object with intrinsic degrees of freedom. This important problem was not extensively studied until now, in spite of numerous applications in various areas of physics and astrophysics. We show…
High-performance materials rely on small reorganization energies to facilitate both charge separation and charge transport. Here, we performed DFT calculations to predict small reorganization energies of rectangular silicene nanoclusters…
We develop an accurate nanoelectronic modeling approach for realistic three-dimensional topological insulator nanostructures and investigate their low-energy surface-state spectrum. Starting from the commonly considered four-band…
Tight-binding molecular dynamics simulated annealing technique is employed to search for the ground state geometries of silicon clusters containing 11-17 atoms. These studies revealed that layer formation is the dominant growth pattern in…