Related papers: Electronic-structure-induced deformations of liqui…
An analysis of the evolutionary trends in the ground state geometries of Na$_{55}$ to Na$_{62}$ reveals Na$_{58}$, an electronic closed--shell system, shows namely an electronically driven spherical shape leading to a disordered but compact…
We study the thermally activated oscillations, or capillary waves, of a neutral metal cluster within the liquid drop model. These deformations correspond to a surface roughness which we characterize by a single parameter $\Delta$. We derive…
Density--functional simulations have been performed on Na$_{55}$, Na$_{92}$ and Na$_{142}$ clusters in order to understand the experimentally observed melting properties [M. Schmidt \textit{et al.}, Nature (London) \textbf{393}, 238…
Analytical relationships for the surface and curvature energies of oblate and prolate semi-spheroidal atomic clusters have been obtained. By modifying the cluster shape from a spheroid to a semi-spheroid the most stable shape was changed…
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…
The melting-like transition in disordered sodium clusters Na_N, with N=92 and 142 is studied by using a first-principles constant-energy molecular dynamics simulation method. Na_142, whose atoms are distributed in two (surface and inner)…
We study lead nanodroplets containing 147 to 1415 atoms at temperatures ranging from the bulk melting point up to the beginning of the evaporation regime. Molecular dynamics simulation and an embedded atom potential are used. The…
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…
We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…
We show that electronic-entropy effects in the size-evolutionary patterns of relatively small (as small as 20 atoms), simple-metal clusters become prominent already at moderate temperatures. Detailed agreement between our…
Density-functional theory has been applied to investigate systematics of sodium clusters Na_n in the size range of n= 39-55. A clear evolutionary trend in the growth of their ground-state geometries emerges. The clusters at the beginning of…
The first--principles density functional molecular dynamics simulations have been carried out to investigate the geometric, the electronic, and the finite temperature properties of pure Li clusters (Li$_{10}$, Li$_{12}$) and Al--doped Li…
The dynamical response of metallic clusters up to $10^3$ atoms is investigated using the restricted molecular dynamics simulations scheme. Exemplarily, sodium like material is considered. Correlation functions are evaluated to investigate…
The solvation of Al and its hydrolyzed species in water clusters has been studied by means of ab initio molecular dynamics simulations. The hexa-hydrate aluminum ion formed a stable complex in the finite temperature cluster simulation of…
Electronic and optical properties of silver clusters were calculated using two different \textit{ab initio} approaches: 1) based on all-electron full-potential linearized-augmented plane-wave method and 2) local basis function…
We study the thermodynamics of Na_8 and Na_{20} clusters using multiple-histogram methods and an ab initio treatment of the valence electrons within density functional theory. We consider the influence of various electron kinetic-energy…
Amorphous silica deforms viscoplastically at elevated temperatures, as is common for brittle glasses. The key mechanism of viscoplastic deformation involves interatomic bond switching, which is known to be a thermally activated process. In…
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…
The simple alkali metal Na, that crystallizes in a body-centred cubic structure at ambient pressure, exhibits a wealth of complex phases at extreme conditions as found by experimental studies. The analysis of the mechanism of stabilization…
We study the coalescence of nanoscale metal clusters in an inert-gas atmosphere using constant-energy molecular dynamics. The coalescence proceeds via atomic diffusion with the release of surface energy raising the temperature. If the…