Related papers: Silicon nanostructures toxicity. An ab inito appro…

Semiconductor nanocrystals are being used as hosts to trap and manipulate single spins. Spins in nanocrystals can have different properties than their bulk counterparts, owing both to quantum confinement and surface effects. We will show…

Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…

Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…

We describe a method with which to fabricate sub-micron mechanical structures from silicon-on-insulator substrates. We believe this is the first reported method for such fabrication, and our technique allows for complex, multilayer electron…

Silicon based micropattern detectors are essential elements of modern high energy physics experiments. Cost effectiveness and high radiation resistance are two important requirements for technologies to be used in inner tracking devices.…

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…

The local structure study reveals important aspects of the physical properties, because it is closely related to the electronic structure. Standard crystallographic analysis based on a space group fails to observe disorder in the crystal…

Density functional calculations were performed to systematically study a series of finite and infinite cluster-assembled silicon nanotubes (SiNTs). One-dimensional SiNTs can be prepared by proper assembly of hydrogenated cage-like silicon…

Motivated by the recent development of quantitative structure-activity relationship (QSAR) methods in the area of nanotoxicology, we proposed an approach to develop additional descriptors based on results of first principles calculations.…

We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…

Silicon nanotube is constructed by rolling up a silicene, i.e., a monolayer of silicon atoms forming a two-dimensional honeycomb lattice. It is a semiconductor or an insulator owing to relatively large spin-orbit interactions induced by its…

Biological effectiveness of a certain absorbed dose of ionizing radiation depends on the radiation quality, i. e. the spectrum of ionizing particles and their energy distribution. As has been shown in several studies, the biological…

The last two decades, in particular, have witnessed a large volume of research revolving around structure-property correlation in Carbon based nanocomposites, synthesized by several methods.In the simplest of terms, the electronic…

Crystalline and amorphous nanoparticles of silicon in thin silica layers were examined by transmission electron microscopy (TEM), electron energy loss spectroscopy (EELS) and x-ray photoelectron spectroscopy (XPS). We used XPS data in the…

Supported metal nanoparticle (NP) catalysts are vital for the sustainable production of chemicals, but their design and implementation are limited by the ability to identify and characterize their structures and atomic sites that are…

Understanding, predicting and eventually improving the resistance to fracture of silicate materials is of primary importance to design new glasses that would be tougher, while retaining their transparency. However, the atomic mechanism of…

Nanotubular materials inspired by crystalline diborides such as AlB_2 are proposed. The atomic structure, in particular the basic chemical question of where to put Al atoms in order to stabilize nanotubular Al-B systems, is investigated…

The design of complex materials and the formation of specific patterns often arise from the properties of the individual building blocks. In this respect, colloidal systems offer a unique opportunity because nowadays they can be synthesized…

The development of science-based categorization strategies for regulatory purposes is not a simple task. It requires understanding the needs and capacity of a wide variety of stakeholders and should consider the potential risks and…

The properties and applications of metallic nanoparticles are inseparably connected not only to their detailed morphology and composition, but also to their structural configuration and mutual interactions. As a result, the assemblies often…