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The current miniaturization of electronic devices raises many questions about the properties of various materials at nanometre-scales. Recent molecular dynamics computer simulations have shown that small finite nanowires of gold exist as…
The stability properties of vacancy clusters in hexagonal close-packed Zr, cavities and dislocation loops, are investigated at the atomic scale, with a modeling approach based on density functional theory and empirical potentials.…
Controlling the growth of zinc oxide nanowires is necessary to optimize the performances of nanowire-based devices such as photovoltaic solar cells, nano-generators, or light-emitting diodes. In this view, we investigate the nucleation and…
Very recently the atomic masses of neutron-rich Zr isotopes, from $^{96}$Zr to $^{104}$Zr, have been measured with high precision. Using a schematic Interacting Boson Model (IBM) Hamiltonian, the evolution from spherical to deformed shapes…
Shapes and energies of icosahedral fullerenes are studied on an atomically detailed level. The numerical results based on the effective binary carbon-carbon potential are related to the theory of elasticity of crystalline membranes with…
Most of the works devoted so far to the electronic band structure of multiwall nanotubes have been restricted to the case where the individual layers have the same helicity. By comparison, much less is known on the electronic properties of…
We present a first-principles study of bare and hydrogen passivated armchair nanoribbons of the puckered single layer honeycomb structures of silicon and germanium. Our study includes optimization of atomic structure, stability analysis…
Detailed numerical results for the structural properties of three-dimensional classical Coulomb clusters confined in a spherical parabolic trap are presented. Based on extensive high accuracy computer simulations the shell configurations…
This paper presents a large-scale $ab$ $initio$ simulation study of amorphous silicon hydride ($a$-Si$_{\text{1-x}}$H$_{\text{x}}$) with an emphasis on the structure and properties of the material across a range of hydrogen concentration by…
We introduce a general method which allows reconstruction of electronic band structure of nanocrystals from ordinary real-space electronic structure calculations. A comprehensive study of band structure of a realistic nanocrystal is given…
In order to provide a quantitatively accurate description of the band gap variation with sizes in various II-VI semiconductor nanocrystals, we make use of the recently reported tight-binding parametrization of the corresponding bulk…
Nanoparticles (NPs) which combine several magnetic phases offer wide perspectives for cutting edge applications because of the high modularity of their magnetic properties. Besides the addition of the magnetic characteristics intrinsic to…
We study by means of density-functional calculations the role of lateral surface reconstructions in determining the electrical properties of <100> silicon nanowires. The different lateral reconstructions are explored by relaxing all the…
The structural and bonding properties of small neutral alkali-halide clusters (AX)n, with n less than or equal to 10, A=Li, Na, K, Rb and X=F, Cl, Br, I, are studied using the ab initio Perturbed Ion (aiPI) model and a restricted structural…
Control of the crystallization process is central to developing novel materials with atomic precision to meet the demands of electronic and quantum technology applications. Semiconductor nanowires grown by the vapor-liquid-solid process are…
Hard helices can be regarded as a paradigmatic elementary model for a number of natural and synthetic soft matter systems, all featuring the helix as their basic structural unit: from natural polynucleotides and polypeptides to synthetic…
Magnetic skyrmions are topologically stable whirlpool-like spin textures that offer great promise as information carriers for future ultra-dense memory and logic devices1-4. To enable such applications, particular attention has been focused…
Crystal growth processes produce a diverse array of surface formations, primarily distinguished by their geometric shapes. While some structures strictly adhere to the underlying crystal symmetry, others exhibit universal circular or oval…
An increasing variety of crystal structures has been observed in soft condensed matter over the past two decades, surpassing most expectations for the diversity of arrangements accessible through classical driving forces. Here, we survey…
We report numerical investigations of a three-dimensional model of diffusive growth of fine particles, the internal structure of which corresponds to different crystal lattices. A growing cluster (particle) is immersed in, and exchanges…