Related papers: Melting in large sodium clusters: An orbital-free …
Low-dimensional free-standing aggregates of bare gold clusters are studied by the molecular dynamics simulation. Icosahedra of 55 and 147 atoms are equilibrated at T=300 K. Then, their one- and two-dimensional assemblies are investigated.…
A dimer of bound atoms cannot melt, only dissociate. Bulk metals show a well defined first order transition between their solid and liquid phases. The appearance of the melting transition is explored for increasing clusters sizes via the…
We have studied, using molecular dynamics simulations, the pressure-induced melting in a monolayer of soft repulsive spherocylinders whose centers of mass are constrained to move on the surface of a sphere. We show that the orientational…
The heat capacity of the mass selected Na41+ cluster has been measured using a differential nanocalorimetry method. A two-peak structure appears in the heat capacity curve of Na41+, whereas Schmidt and co-workers [ M. Schmidt, J. Donges,…
Ab initio molecular dynamics is used to study deformations of sodium clusters at temperatures $500\cdots 1100$ K. Open-shell Na$_{14}$ cluster has two shape isomers, prolate and oblate, in the liquid state. The deformation is stabilized by…
We report a numerical simulation of the rate of crystal nucleation of sodium chloride from its melt at moderate supercooling. In this regime nucleation is too slow to be studied with "brute-force" Molecular Dynamics simulations. The melting…
Two dimensional (2D) classical system of dipole particles confined by a quadratic potential is studied. For clusters of N < 81 particles ground state configurations and appropriate eigenfrequencies and eigenvectors for the normal modes are…
Low-temperature (below 60K) phase changes of free clusters containing 50, 137, and 229 methane molecules have been observed in isoenergetic Molecular Dynamics computations. Bulk solid methane exhibits structural phase transformation at 20.4…
The dynamic orientational order-disorder transition of clusters consisting of octahedral molecules is formulated in terms of symmetry-adapted rotator functions. The transition from a higher-temperature body-centered-cubic, orientationally…
We construct a simple thermodynamic model to describe the melting of a supported metal nanoparticle with a spherically curved free surface both with and without surface melting. We use the model to investigate the results of recent…
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…
The melting transitions of a colloidal lattice confined to a two-dimensional ($2D$) periodic substrate of square symmetry are studied using Monte Carlo simulations. When the strengths of interparticle and particle-substrate interactions are…
We experimentally investigated the melting of floating ice cylinders. Experiments were carried out in a tank, with ice cylinders with radii between 5 cm and 12 cm, floating horizontally with their axis perpendicular to gravity. The water in…
We present the results of large scale computer simulations in which we investigate the static and dynamic properties of sodium disilicate and sodium trisilicate melts. We study in detail the static properties of these systems, namely the…
In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we determine reaction pathways between the low energy isomers of one of these clusters,…
Zn nanoclusters (NCs) are deposited by Low-energy cluster beam deposition technique. The mechanism of oxidation is studied by analysing their compositional and morphological evolution over a long span of time (three years) due to exposure…
We investigate mixed (50/50) clusters of parahydrogen and orthodeuterium at low temperature, by means of Quantum Monte Carlo simulations. Our results provide evidence of liquid-like behavior and partial isotopic separation in a cluster of…
Alkali metals exhibit unexpected structures and electronic behavior at high pressures. Compression of metallic sodium (Na) to 200 GPa leads to the stability of a wide-band-gap insulator with the double hexagonal hP4 structure. Post-hP4…
We report a combined experimental and theoretical study of the melting curve and the structural behavior of vanadium under extreme pressure and temperature. We performed powder x-ray diffraction experiments up to 120 GPa and 4000 K,…
We have used molecular dynamics simulations to construct a microcanonical caloric curve for a 1415-atom Ni icosahedron. Prior to melting the Ni cluster exhibits static solid-liquid phase coexistence. Initially a partial icosahedral…