相关论文: On the premelting features in sodium clusters

Re-entrant melting (in which a substance's melting point starts to decrease beyond a certain pressure) is believed to be an unusual phenomenon. Among the elements, it has so far only been observed in a very limited number of species, e.g.,…

We investigate the dynamics of deposition of small Na clusters on MgO(001) surface. A hierarchical modeling is used combining Quantum Mechanical with Molecular Mechanical (QM/MM) description. Full time-dependent density-functional theory is…

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…

Confinement has generally the effect of suppressing order in condensed matter. Indeed, phase transitions such as freezing, or the superfluid transition in liquid helium, occur at lower temperatures in confinement than they do in the bulk.…

Models and observations suggest that ice-particle aggregation at and beyond the snowline dominates the earliest stages of planet-formation, which therefore is subject to many laboratory studies. However, the pressure-temperature gradients…

We have performed a series of N-body/hydrodynamical (TreeSPH) simulations of clusters and groups of galaxies, selected from cosmological N-body simulations within a $\Lambda$CDM framework: these objects have been re-simulated at higher…

In this work we perform atomistic model potential molecular dynamics simulations by means of state-of-the art force-fields to study the implantation of a single Au nanocluster on a Polydimethylsiloxane substrate. All the simulations have…

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…

A well known, if little documented, problem in many molecular simulations of aqueous ionic solutions at finite concentrations is that unrealistic cation-cation associations are frequently found. One might suspect a defect in the ion-ion…

Nanocrystalline samples of pristine capped and uncapped zinc sulphide were synthesized via the sol-gel technique. The nanocrystallinity of the samples were confirmed by the X-ray diffraction technique, where size of the particle size…

We generalize a recently investigated lattice model of semiflexible polymers formed under equilibrium polymerization in a solution and conduct a comprehensive investigation of its melting properties. The model is characterized by six…

Roughness of i-AlPdMn cleaved surfaces are presently analysed. From the atomic scale to 2-3 nm, they are shown to exhibit scaling properties hiding the cluster (0.45 nm) aperiodic structure. These properties are quantitatively similar to…

We have measured plasmon energies in Na under high pressure up to 43 GPa using inelastic x-ray scattering (IXS). The momentum-resolved results show clear deviations, growing with increasing pressure, from the predictions for a nearly-free…

Compacted pellets of nanocrystalline nickel (NC-Ni) of average particle size ranging from 18 to 33 nm were prepared using a variety of surfactants. They were characterized well and were studied on the influence of the surfactants on the…

Shock wave induced cavitation experiments and atomic force microscopy measurements of flat polyamide and hydrophobized silicon surfaces immersed in water are performed. It is shown that surface nanobubbles, present on these surfaces, do not…

Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of shells (55-28741 atoms). The embedded atom method was used to describe the…

Compositional effects in NaK alloy clusters have been studied using bond order length strength notation and density functional theory calculations. The results reveal binding energy shifts of the NaK alloy clusters under different elemental…

Using density functional theory the atomic and electronic structure of sodium are predicted to depart substantially from those expected of simple metals for $r_s <$ 2.48 ($p > 130$ GPa). Newly-predicted phases include those with low…

The pair-correlation function $g(r,t)$ and its Fourier transform, the structure factor $S(q,t)$, are computed during the gelation process of identical spherical particles using the diffusion-limited cluster-cluster aggregation model in a…

We demonstrate that the addition of a single carbon impurity leads to significant changes in the thermodynamic properties of Ni clusters consisting of more than a hundred atoms. The magnitude of the change induced is dependent upon the…