相关论文: On the premelting features in sodium clusters

We present results of computer simulations of a parahydrogen cluster of a thousand molecules, corresponding to approximately 4 nm in diameter, at temperatures between 1 K and 10 K. Examination of structural properties suggests that the…

When fluids are confined in nanopores, many of their properties deviate from bulk. These include bulk modulus, or compressibility, which determines the mechanical properties of fluid-saturated porous solids. Such properties are of…

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 study geometric and energetic factors that partake in modifying properties of polymeric melts via inserting well-dispersed nanoscopic particles (NP). Model systems are polybutadiene melts including 10-150 atom atomic clusters (0.1-1.5%…

The existence of shell structure and the accompanying high degeneracy of electronic levels leads to the possibility of strong superconducting pairing in metallic nanoclusters with N~100-1000 delocalized electrons. The most favorable cases…

When decreasing the size of nanoscale magnetic particles their magnetization becomes vulnerable to thermal fluctuations as approaching the superparamgnetic limit, hindering thus applications relying on a stable magnetization. Here, we show…

Melting behaviors of aluminum (111) perfect/nonperfect surfaces, characterized by structure ordering parameter, have been investigated by classical molecular dynamics simulation with embedded atom method potential. Al (111) perfect surface…

Gold nanoclusters are grown by 1.8 MeV Au^\sup{2+} implantation on c-Al\sub{2}O\sub{3}(0001)substrate and subsequent air annealing at temperatures 1273K. Post-annealed samples show plasmon resonance in the optical (561-579 nm) region for…

Recent experiments have shown that sodium, a prototype simple metal at ambient conditions, exhibits unexpected complexity under high pressure. One of the most puzzling phenomena in the behaviour of dense sodium is the pressure-induced drop…

We study the spontaneous nucleation and growth of sodium chloride crystals induced by controlled evaporation in confined geometries (microcapillaries) spanning several orders of magnitude in volume. In all experiments, the nucleation…

We investigated isolated sodium/chloride aqueous droplets at the microscopic level, which comprise from about 5k to 1M water molecules and whose salt concentrations are 0.2$m$ (brackish water) and 0.6$m$ (sea water), by means of molecular…

An atomistic approach is used to investigate finite-temperature properties of ferroelectric nanodots that are embedded in a polarizable medium. Different phases are predicted, depending on the ferroelectric strengths of the material…

Non-gravitational feedback affects the nature of the intra-cluster medium (ICM). X-ray cooling of the ICM and in situ energy feedback from AGN's and SNe as well as {\it preheating} of the gas at epochs preceding the formation of clusters…

Large scale molecular dynamics simulations on graphic processing units (GPUs) are employed to study the scaling behavior of ring polymers with various topological constraints in melts. Typical sizes of rings containing $3_1$, $5_1$ knots…

Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…

The quantum states of a system of particles in a finite spatial domain in general consist of a set of discrete energy eigenvalues; these are usually grouped into bunches of degenerate or close-lying levels, called shells. In fermionic…

First-principles molecular dynamics (FPMD) simulations are performed on 6 and 12% Na in dense liquid N. A detailed description of structural and electronic properties leading to an understanding of the effect of Na-doping on the…

We report the studies of ultrafast electron nanocrystallography on size-selected Au nanoparticles (2-20 nm) supported on a molecular interface. Reversible surface melting, melting, and recrystallization were investigated with dynamical…

Using molecular dynamics simulation technique, we have studied the melting behaviours of free, icosahedral PtN clusters in the size range of N=12-14. Voter and Chen version of an embedded-atom model, derived by fitting to experimental data…

Molecular dynamics simulations show that gold clusters with about 600--3000 atoms crystallize into a Mackay icosahedron upon cooling from the liquid. A detailed surface analysis shows that the facets on the surface of the Mackay icosahedral…