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Embedding nanostructures within a bulk matrix is an important practical approach towards the electronic engineering of high performance thermoelectric systems. For power generation applications, it ideally combines the efficiency benefit…
A combination of experimental and numerical calculations on metallic silver and platinum nanoparticles deposited on silica substrates is presented, with a focus on the metal-substrate interactions. Experimentally, the nanoparticles are…
We report a new biphasic crystalline wurtzite/zinc-blende homostructure in gallium nitride nanowires. Cathodoluminescence was used to quantitatively measure the wurtzite and zinc-blende band gaps. High resolution transmission electron…
Materials with nanoscale phase separation are considered. These materials are formed by a mixture of several phases, so that inside one phase there exist nanosize inclusions of other phases, with random shapes and random spatial locations.…
Due to their chiral structure, carbon nanosprings possess unique properties that are promising for nanotechnology applications. The structural transformations of carbon nanosprings in the form of spiral macromolecules derived from planar…
New materials are currently sought for use in spintronics applications. Ferromagnetic materials with half metallic properties are valuable in this respect. Here we present the electronic structure and magnetic properties of binary compounds…
We present a universal method for the large-scale prediction of the atomic structure of clusters. Our algorithm performs the joint evolutionary search for all clusters in a given area of the compositional space and takes advantage of…
Quaternary phases formed in copper alloys are investigated through a combination of quantum-mechanical and classical computer simulations and active machine learning. Focus is given on nickel, silicon, and chromium impurities in a copper…
The sol-gel silica glasses doped with copper selenide nanoparticles were studied through small-angle neutron scattering (SANS) and transmission electron microscopy. SANS intensities demonstrate the complicated dependence on the scattering…
Computer modeling of formation of the one-dimensional and three-dimensional monatomic nanostructures by the method of atom-atom potentials was done. The arrangement of atoms was defined on the basis of the energy minimum. Our calculations…
The interplay between structural and magnetic properties of nanostructured magnetic materials allows to realize unconventional magnetic effects, which results in a demand for experimental techniques to determine the magnetization profile…
In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural…
Nanostructured films obtained by the assembling of preformed atomic clusters are of strategic importance for a wide variety of applications. The deposition of clusters produced in the gas phase onto a substrate offers the possibility to…
Dependence of structural parameters on the size of nanoparticles is a topic of general interest where the effect of shape is often neglected. We report a comprehensive study on size dependent structural parameters of ZnO nanostructures (NS)…
Motivated by recent experiments on Al nanoparticles, we have studied the effects of fixed electron number and small size in nanoscale superconductors, by applying the canonical BCS theory for the attractive Hubbard model in two and three…
The crystallization of complex, concentrated alloys can result in atomic-level short-range order, composition gradients, and phase separation. These features govern the properties of the resulting alloy. While nucleation and growth in…
Nanotruss structures made of carbon nanotubes are investigated in two conceptual applications: either as building blocks of metamaterials or for nanostructural applications. The nanotrusses are optimized for different purposes, including…
The structural evolution of a nano-powder by repeated dispersion and settling can lead to characteristic fractal substructures. This is shown by numerical simulations of a two-dimensional model agglomerate of adhesive rigid particles. The…
Bimetallic nanoparticles are widely studied, for example in catalysis. However, possible restructuring in the environment of use, such as segregation or alloying, may occur. Taken individually, state-of-the-art analytical tools fail to give…
The thermoelectric power factor of hierarchically nanostructured materials is investigated using the nonequilibrium Greens function method for quantum transport, including interactions of electrons with acoustic and optical phonons. We…