Related papers: Planar Structures of Medium-Sized Gold Clusters Be…
We use molecular dynamics simulations to study the melting of gold icosahedral clusters of a few thousand atoms. We pay particular attention to the behavior of surface atoms, and to the equilibrium shape of the cluster. We find that…
In this work we have applied the recently formulated self-compressed inhomogeneous stabilized jellium model [M. Payami and T. Mahmoodi, Can. J. Phys. {\bf 89}, 967 (2011)] to describe the equilibrium electronic and geometric properties of…
We present a detailed investigation of static dipole polarizability of lithium clusters containing up to 22 atoms. We first build a database of lithium clusters by optimizing several candidate structures for the ground state geometry for…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pressures. The stable and metastable systems are identified by…
We present an analytic ansatz to find the effective electrostatic potential and Coulomb correlations in multicenter problems, specifically homogeneous and doped clusters of metal atoms. The approach is based on a quasi-classical…
Coulomb crystallisation of large ensembles of ions has in the past years been intensively studied experimentally with many spectacular results of relevance to infinite systems in one-, two-, and three-dimensions.While strings of a few ions…
Formation, stability patterns, and decay channels of silver dianionic and gold trianionic clusters are investigated with Penning-trap experiments and a shell-correction method including shape deformations. The theoretical predictions…
The size-dependent electronic, structural, magnetic and vibrational properties of small pure cop- per and silver clusters and their alloys with one and two palladium atoms are studied by using full-potential all-electron density functional…
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 order to control and tailor the properties of nanodots, it is essential to separate the effects of quantum confinement from those due to the surface, and to gain insight into the influence of preparation conditions on the dot physical…
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…
Motivated by the experimentally observed high mobility of gold atoms on graphene and their tendency to form nanometer-sized clusters, we present a density functional theory study of the ground state structures of small gold clusters on…
We report the spontaneous formation of a GaP fullerene cage in ab-initio Molecular Dynamics simulations starting from a bulk fragment. A systematic study of the geometric and electronic properties of neutral and ionized GaP clusters…
Using a global optimization approach that directly searches for the composition of greatest stability, we have been able to find the particularly stable structures for binary Lennard-Jones clusters with up to 100 atoms for a range of…
In addition to the self-governing properties, tiny metallic colloids are the building blocks of larger particles. This topic has been the subject of many studies. This work discusses the results of three different experiments. Attained…
The thermodynamics and kinetics of crystallization of nanoparticles, as opposed to bulk phases, may be influenced by surface and size effects. We investigate the importance of such factors in the crystallization process of gold, silver, and…
We use density functional theory (DFT) to study the thermodynamic stability and migration of copper ions and small clusters embedded in amorphous silicon dioxide. We perform the calculations over an ensemble of statistically independent…
We present a comprehensive density functional theory (DFT) study of Mo-doped silver clusters Ag$_n$Mo ($n=1$-14), focusing on their structural, electronic, and bonding properties. Global optimization reveals an evolution from planar and…
Thermal stability properties and the melting-like transition of Na_n, n=13-147, clusters are studied through microcanonical molecular dynamics simulations. The metallic bonding in the sodium clusters is mimicked by a many-body Gupta…