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The electronic properties of chemically functionalized nanodiamonds are studied using density functional theory calculations. HOMO-LUMO gap and relative stabilities are calculated for different surface functionalization schemes and diamond…
Silicon detectors have gained in popularity since silicon became a widely used micro/nanoelectronic semiconductor material. Silicon detectors are used in particle physics as well as imaging for pixel based detecting systems. Over the past…
We numerically simulate, using finite-difference time-domain, the optical properties of silver nano discs deposited on the front surface of silicon solar cells. We explore the effect of each of the parameters of such a system, in order to…
Using semiempirical PM6 method, the structures of a rod-like [Ti40O124H81]-7 model cluster and of the [Ti40O124H81Cu]-5 ones with Cu2+ coordinated at various sites were optimized. If the relative toxicity of individual Ti centers in…
Strain has a crucial effect on the optical and electronic properties of nanostructures. We calculate the atomistic strain distribution in silicon nanocrystals up to a diameter of 3.2 nm embedded in an amorphous silicon dioxide matrix. A…
The search or design of silicon nanostructures similar to their carbon analogues has attracted great interest recently. In this work, density functional calculations are performed to systematically study a series of finite and infinite…
Structures involving solid particles of nanometric dimensions play an increasingly important role in material sciences. These structures are often characterized through the vibrational properties of their constituent particles, which can be…
Structural and mechanical properties of amorphous and nanocomposite carbon are investigated using tight-binding molecular dynamics and Monte Carlo simulations. In the case of amorphous carbon, we show that the variation of sp^3 fraction as…
A density functional theory study of the structural and electronic properties and relative stability of narrow SP3 silicon nanotubes of different growth orientations is presented. All nanotubes studied and their corresponding wire…
Nanoporous thin-films are an important class of materials, offering a way to observe fundamental surface and bulk processes with particles larger than individual atoms, but small enough to interact significantly with each other through…
First principles calculations based on hybrid density functional theory have been used to study the electronic and geometric properties of armchair silicon and germanium nanotubes ranging from A (3, 3) through A (9, 9). The approach used is…
The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on the nature of chemical bondings in these solid systems, an…
The objective of the present paper is to investigate the mechanical properties of carbon nanotubes. We use classical molecular dynamics simulation in order to study the effect of external compression, bending and torsion to nanotubes. We…
We present the findings of the superconductivity in the silicon nanostructures prepared by short time diffusion of boron of the n - type Si (100) surface. These Si - based nanostructures represent the p - type ultra-narrow self - assembled…
The understanding of the nanoscale physical properties of biomolecules and biomaterials will ultimately promote the research in the biological sciences. In this review, we focused on theory, simulation, and experiments involving nanoscale…
Nano artifact metrics exploit unique physical attributes of nanostructured matter for authentication and clone resistance, which is vitally important in the age of Internet-of-Things where securing identities is critical. However, high-cost…
The electronic structure of nanocylinder without and with a small perturbation is investigated with the help of calculation of the local density of states. A continuum gauge field-theory model is used for this purpose. In this model, Dirac…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
We describe how we have used tight binding calculations as a quick, efficient tool to search for possible structures of Bi nanolines on Si(001). After identifying promising candidate structures, we have concentrated on these with \textit{ab…
One of the fundamental goals of nanotechnology is to exploit selective and directional interactions between molecules to design particles that self-assemble into desired structures, from capsids, to nano-clusters, to fully formed crystals…