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The recently proposed Multi-coupled Dark Energy (McDE) scenario - characterised by two distinct Cold Dark Matter (CDM) particle species with opposite couplings to a Dark Energy scalar field - introduces a number of novel features in the…
We report a facile `metric' for the identification of structurally and dynamically (positive definite phonon structure) stable inorganic compounds. The metric considers charge-imbalance within the local substructures in crystalline…
Icosahedral quasicrystals spontaneously form from the melt in simulations of Al--Cu--Fe alloys. We model the interatomic interactions using oscillating pair potentials tuned to the specific alloy system based on a database of density…
Icosahedral tilings, although non-periodic, are known to be characterized by their configurations of some finite size. This characterization has also been expressed in terms of a simple alternation condition. We provide an alternative proof…
A finite-deformation crystal-elasticity membrane model for Transition Metal Dichalcogenide (TMD) monolayers is presented. Monolayer TMDs are multi-atom-thick two-dimensional (2D) crystalline membranes having atoms arranged in three parallel…
The nature of defects in amorphous materials, analogous to vacancies and dislocations in crystals, remains elusive. Here we explore their nature in a three-dimensional microscopic model glass-former which describes granular, colloidal,…
Particle shape is a critical parameter that plays an important role in self-assembly, for example, in designing targeted complex structures with desired properties. In the last decades an unprecedented range of monodisperse nanoparticle…
The structural, magnetic and resistive properties of (La1-yYy)FeAsO compounds (y = 0.10, 0.20, 0.30) have been investigated by means of X-ray and neutron powder diffraction as well as by resistivity measurements. The temperatures at which…
Metallic nanoclusters displaying electronic shell structure exhibit the special feature of a correlation between their geometry and the number of delocalized electrons . Their shape evolution can be described as a quantum oscillation…
Metasurfaces play a key role in functionalizing light at the nanoscale. Existing dielectric metasurfaces, however, are often limited to geometric primitives and their usage in emergent hybrid metasurfaces is hampered as confinement of light…
Two novel (and proprietary) strategies for the structural identification of a nanocrystal from either a single high-resolution (HR) transmission electron microscopy (TEM) image or a single precession electron diffraction pattern are…
The central topic of this thesis is the study of some properties of a class of complex compact manifolds~: Moishezon manifolds. In the first part, we generalize J.-P. Demailly's holomorphic Morse inequalities to the case of a line bundle…
We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based…
Icosahedral shells undergo a buckling transition as the ratio of Young's modulus to bending stiffness increases. Strong bending stiffness favors smooth, nearly spherical shapes, while weak bending stiffness leads to a sharply faceted…
A series of MnO2 unique nanostructures were synthesized by a facile hydrothermal method with microwave-assisted procedures. A novel nanostructure formation mechanism has been proposed, that MnO6 octahedral nuclei and molecular layers can be…
In this study, we present atomic models of nanoparticles exhibiting seventh-order rotational symmetry. We established that the point group symmetry of these objects corresponds to the dihedral group D7v. To gain a deeper understanding of…
We predict the simultaneous occurrence of two fundamental phenomena for metal nanoparticles possessing sharp corners: First, the main plasmonic dipolar mode experiences strong red shift with decreasing corner curvature radius; its resonant…
Different novel organic-chemical possibilities for tetrahedral building units are considered, with attention to their utility in constructing different super-structures. As a representative construction we consider the use of sets of 20…
In textural equilibrium, partially molten materials minimise the total surface energy bound up in grain boundaries and grain-melt interfaces. Here, numerical calculations of such textural equilibrium geometries are presented for a…
We present a new numerical scheme to study systems of non-convex, irregular, and punctured particles in an efficient manner. We employ this method to analyze regular packings of odd-shaped bodies, not only from a nanoparticle but also both…