Related papers: Stability and structure of atomic chains on Si(111…
We have combined ab initio molecular dynamics with the intrinsic reaction coordinate in order to investigate the mechanisms of stability and pyrolysis of N$_{4}$-- N$_{120}$ fullerene-like nitrogen cages. The stability of the cages was…
Monte Carlo simulations, supplemented by ab initio calculations, shed light into the energetics and thermodynamic stability of nanostructured amorphous carbon. The interaction of the embedded nanocrystals with the host amorphous matrix is…
The structure and thermodynamic properties of Ti$_x$(HfNbTaZr)$_{(1-x)/4}$ from Refractory High Entropy multicomponent Alloys to pure titanium are investigated employing comprehensive MCSQS realizations of the disordered atomic structure…
We propose a new structural model for the Si(111)-(5x2)-Au reconstruction. The model incorporates a new experimental value of 0.6 monolayer for the coverage of gold atoms, equivalent to six gold atoms per 5x2 cell. Five main theoretical…
We report an ab-initio study of the stability and electronic properties of transition metal silicides in order to study their potential for high temperature thermoelectric applications. We focus on the family M5Si3 (M = Ta, W) which is…
The stability of (C20)N chains with N = 3 - 7 is analyzed by numerical simulation using a tight-binding potential and molecular dynamics. Various channels of losing the cluster-chain structure of the (C20)N complexes are observed, including…
We explore the possibility and potential benefit of rolling a Si2BN sheet into single-walled nanotubes (NTs). Using density functional theory (DFT), we consider both structural stability and the impact on the nature of chemical bonding and…
We investigate the origin of the ubiquitous existence of flat bands in the network superstructures of atomic chains, where one-dimensional(1D) atomic chains array periodically. While there can be many ways to connect those chains, we…
Several static and dynamic properties of liquid silicon near melting have been determined from an orbital free {\em ab-initio} molecular dynamics simulation. The calculated static structure is in good agreement with the available X-ray and…
Networks of silicon nanowires possess intriguing electronic properties surpassing the predictions based on quantum confinement of individual nanowires. Employing large-scale atomistic pseudopotential computations, as yet unexplored branched…
Linear sp carbon nanostructures are gathering interest for the physical properties of one-dimensional (1D) systems. At present, the main obstacle to the synthesis and study of these systems is their instability. Here we present a simple…
Natural and artificial honeycomb lattices are of great interest because the band structure of these lattices, if properly constructed, contains a Dirac point. Such lattices occur naturally in the form of graphene and carbon nanotubes. They…
The stability of systems containing six quarks or antiquarks is studied within a simple string model inspired by the strong-coupling regime of quantum chromodynamics and used previously for tetraquarks and pentaquarks. We discuss both…
We have investigated most stable superheavy nuclei by studying the decay properties such as alpha decay, cluster decay and spontaneous fission. We have investigated nine stable nuclei in the island of stability which can be detected through…
Single atoms and few-atom nanoclusters are of high interest in catalysis and plasmonics, but pathways for their fabrication and stable placement remain scarce. We report here the self-assembly of room-temperature-stable single indium (In)…
The stability and electronic structure of competing silicene phases under in-plane compressive stress, either free-standing or on the ZrB$_2$(0001) surface, has been studied by first-principles calculations. A particular…
Self-oscillations are the result of an efficient mechanism generating periodic motion from a constant power source. In quantum devices, these oscillations may arise due to the interaction between single electron dynamics and mechanical…
For electrons above a superfluid helium film suspended on a specially designed dielectric substrate, $z=h(y)$, we obtain that both the transverse, along $z$, and the lateral, along $y$, quantizations are strongly enhanced due to a strong…
The stability of the 11Li exotic nucleus is discussed focusing on the existence of single particle positive energy components in its ground state structure. The existence of these continuum components is an outcome of many models using the…
Locally, the atomic structure in well annealed amorphous silicon appears similar to that of crystalline silicon. We address here the question whether a point defect, specifically a vacancy, in amorphous silicon also resembles that in the…