Related papers: Structural fuzziness of large gold clusters
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…
In this work, we foresee the structure of a new class of borophenes with smaller 2D densities of atoms than those explored so far for 2D boron crystals. Boron atoms in the porous borophenes tend to be $5$-coordinated in contrast to commonly…
Electrochemistry experiments have established that the capacitance of electrode-electrolyte interfaces is much larger for good metals such as gold and platinum than for carbon-based materials. Despite the development of elaborate electrode…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
Recent high-pressure x-ray diffraction studies of alkali metals revealed unusual complex structures that follow the body-centered and face-centered cubic structures on compression. The structural sequence of potassium under compression to 1…
The properties and applications of metallic nanoparticles are inseparably connected not only to their detailed morphology and composition, but also to their structural configuration and mutual interactions. As a result, the assemblies often…
Using the basin-hopping Monte Carlo minimization approach we report the global minima for aluminium, gold and platinum metal clusters modelled by the Voter-Chen version of the embedded-atom model potential containing up to 80 atoms. The…
We present a method (the Aufbau/Abbau method) for optimizing the structure of a whole series of clusters without making any assumptions on the structure. Subsequently, the method is combined with the embedded-atom method in determining the…
We predict the structures of neutral gas-phase gold clusters ($Au_n$, $n$ = 5$-$13) at finite temperatures based on free-energy calculations obtained by replica-exchange ab initio molecular dynamics. The structures of neutral…
Clusters of galaxies allow a direct estimate of the metallicity and metal production yield on the largest scale so far. It is argued that cluster metallicity ($\sim 1/3$ solar) should be taken as representative of the low-$z$ universe as a…
Clusters of galaxies allow a direct estimate of the metallicity and metal production yield on the largest scale so far. The ratio of the total iron mass in the ICM to the total optical luminosity of the cluster (the iron…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…
By studying the structures of clusters bound by a model potential that favours polytetrahedral order, we find a previously unknown series of `magic numbers' (i.e. sizes of special stability) whose polytetrahedral structures are…
We examine the favoured cluster structures for two new potentials, which both behave as monatomic model glass-formers in bulk. We find that the oscillations in the interatomic potential lead to global minima that are non-compact…
First-principle electronic structure calculations have been performed in crystalline complex phases mu-Al4Mn and lambda-Al4Mn using the TB-LMTO method. These atomic structures, related to quasicrystalline structures, contain about 560 atoms…
Correlation between geometry, electronic structure and magnetism of solids is both intriguing and elusive. This is particularly strongly manifested in small clusters, where a vast number of unusual structures appear. Here, we employ density…
We present a detailed molecular-dynamics study of the diffusion and coalescence of large (249-atom) gold clusters on graphite surfaces. The diffusivity of monoclusters is found to be comparable to that for single adatoms. Likewise, and even…
We use molecular simulation to calculate the nucleation free energy barrier for the freezing of a 456 atom gold cluster over a range of temperatures. The results show that the embryo of the solid cluster grows at the vapor-surface interface…
The one-particle density matrices for hard core bosons in a one-dimensional harmonic trap are computed numerically for systems with up to 160 bosons. Diagonalization of the density matrix shows that the many-body ground state is not…
Physical mechanisms of structural transformations in deposited metallic clusters exposed to an electron beam of a transmission electron microscope (TEM) are studied theoretically and computationally. Recent TEM experiments with…