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The infrared range optical absorption mechanism of Carbon-Copper composite thin layer coated on the Diamond-Like Carbon (DLC) buffer layer has been investigated. By consideration of weak interactions between copper nanoparticles in their…
Optical activation of material properties illustrates the potentials held by tuning light-matter interactions with impacts ranging from basic science to technological applications. Here, we demonstrate for the first time that composite…
We present a comparative study of the energetic, structural and elastic properties of carbon and composite single-wall nanotubes, including BN, BC3 and BC2N nanotubes, using a non-orthogonal tight-binding formalism. Our calculations predict…
We study a new hypothetical form of solid carbon \csc, with a unit cell which is composed of the \cs \ fullerene cluster and an additional single carbon atom arranged in the zincblende structure. Using {\it ab initio} calculations, we show…
The nanostructure and the carbon distribution in a pearlitic steel processed by torsion under high pressure was investigated by three-dimensional atom probe. In the early stage of deformation (shear strain of 62), off-stoichiometry…
Tunable composite materials with interesting physical behavior can be designed through integrating unique optical properties of solid nanostructures with the facile responses of soft matter to weak external stimuli, but this approach…
Nowadays sp carbon chains terminated by graphene or graphitic-like carbon are synthesized routinely in several nanotech labs. We propose an ab-initio study of such carbon-only materials, by computing their structure and stability, as well…
Electronic structure of nickel nanoparticles encapsulated in carbon was characterized by photoelectron, X-ray absorption, and X-ray emission spectroscopies. Experimental spectra are compared with the density of states calculated in the…
Fuels dispersed with engineered nanoparticle additives, or nanofuels, are desirable for the vastly different combustion properties such as combustion rate and ignition delay they exhibit compared to base fuels. The stability of such…
We present an effective medium theory in order to analyze the reported optical properties of aligned carbon nanotube films (W.A. de Heer et al., Science 268, 845 (1995)). This methodology is based on photonic band structure calculations and…
An important yet challenging aspect of atomistic materials modeling is reconciling experimental and computational results. Conventional approaches involve generating numerous configurations through molecular dynamics or Monte Carlo…
A promising approach of designing mesostructured materials with novel physical behavior is to combine unique optical and electronic properties of solid nanoparticles with long-range ordering and facile response of soft matter to weak…
Optical properties of metallic nanoparticles are most often considered in terms of plasmons, the coupled states of light and quasi-free electrons. Here we predict that confinement of electrons inside the nanostructure leads to another, very…
Laser-Arc evaporation of a graphite target has been used to deposit carbon films that exhibit high hardness (45 GPa) and elastic recovery (85%). High Resolution Electron Microscopy (HREM) and Electron Energy Loss Spectroscopy (EELS) were…
Energetically the single sheet of graphite (graphene) is more stable than the nanotube. The energy difference between the two systems can be directly related to the strain energy involved in rolling up the graphene sheet to form the…
Photochromic materials enable dynamic optical modulation through reversible transitions between distinct absorption states, with broad potential for smart windows, adaptive optics, and reconfigurable photonic devices. Micron-scale…
Carbon nanomaterials continue to amaze scientists due to their exceptional physical properties. Recently there have been theoretical predictions and first reports on graphene multilayers, where, due to the rotation of the stacked layers,…
The structural control of silicon nanocrystals is an important technological problem. Typically a distribution of nanocrystal sizes and shapes emerges under the uncontrolled aggregation of smaller clusters. The aim of this computational…
We present a novel computational framework to simulate the electromechanical response of self-sensing carbon nanotube (CNT)-based composites experiencing fracture. The computational framework combines electrical-deformation-fracture finite…
We study the structural and mechanical properties of nanoporous (NP) carbon materials by extensive atomistic machine-learning (ML) driven molecular dynamics (MD) simulations. To this end, we retrain a ML Gaussian approximation potential…