Related papers: Planar Structures of Medium-Sized Gold Clusters Be…
We present a thorough theoretical assessment of the stability of non-collinear spin arrangements in small palladium clusters. We generally find that ferromagnetic order is always preferred, but that antiferromagnetic and non-collinear…
We model the stabilization of clusters and lattices of cuboidal particles with long-ranged magnetic dipolar and short-ranged surface interactions. Two realistic systems were considered: one with magnetization orientated in the [001]…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
The temperature dependence of structural properties for infinitely long gold nanowires is studied. The molecular dynamics simulation method and the embedded-atom potential are used. The wires constructed at T=0 K with a face-centered cubic…
With numerical simulations of the mW model of water, we investigate the energetic stability of crystalline clusters for both Ice I (cubic and hexagonal ice) and for the metastable Ice 0 phase as a function of the cluster size. Under a large…
The ground state of a two-dimensional, harmonically confined mesoscopic assembly of up to thirty polar molecules is studied by computer simulations. As the strength of the confining trap is increased, clusters evolve from superfluid, to…
Recent X-ray observations of galaxy clusters show that the distribution of intra-cluster medium (ICM) metallicity is remarkably uniform in space and time. In this paper, we analyse a large sample of simulated objects, from poor groups to…
We present recent theoretical investigations on the dynamics of metal clusters in contact with an environment, deposited of embedded. This concerns soft deposition as well as irradiation of the deposited/embedded clusters by intense laser…
A chain of singly-charged particles, confined by a harmonic potential, exhibits a sudden transition to a zigzag configuration when the radial potential reaches a critical value, depending on the particle number. This structural change is a…
The stable structures and melting properties of ion clouds in isotropic octupole traps are investigated using a combination of semi-analytical and numerical models, with a particular emphasis at finite size scaling effects. Small-size…
The formation of gold nanowires in vacuum at room temperature reveals a periodic spectrum of exceptionally stable diameters. This is identified as shell structure similar to that which was recently discovered for alkali metals at low…
The configurational and melting properties of large two-dimensional clusters of charged classical particles interacting with each other via the Coulomb potential are investigated through the Monte Carlo simulation technique. The particles…
We study the structural evolution of turbulent molecular clouds under the influence of ionizing radiation emitted from a nearby massive star by performing a high resolution parameter study with the iVINE code. The temperature is taken to be…
The physical and chemical properties of metal nanoparticles differ significantly from those of free metal atoms as well as from the properties of bulk metals, and therefore, they may be viewed as a transition regime between the two physical…
The unusual structural stability of gold nanowires at large separations of gold atoms is explained from first-principles quantum mechanical calculations. We show that undetected light atoms, in particular hydrogen, stabilize the…
We systematically investigate the structural, electronic and magnetic properties of Mn$_n$ clusters ($n =$ 2$-$20) within the {\it ab-initio} pseudopotential plane wave method using generalized gradient approximation for the…
Employing Monte-Carlo simulation techniques we investigate the statistical properties of equally charged particles confined in a one-dimensional box trap and detect a crossover from a crystalline to a cluster phase with increasing…
We simulate the central reactions of nearly symmetric, and asymmetric systems, for the energies at which the maximum production of IMFs occurs (E$_{c.m.}^{peak}$).This study is carried out by using hard EOS along with cugnon cross section…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
The electronic structures of a variety of experimentally identified gold and silver nanoclusters from 20 to 246 atoms, either unprotected or protected by several types of ligands, are characterized by using point group specific symmetry…