相关论文: On the premelting features in sodium clusters
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…
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…
We present results of a theoretical study of para-hydrogen and ortho-deuterium clusters at low temperature (0.5 K < T < 3.5 K), based on Path Integral Monte Carlo simulations. Clusters of size up to N=21 para-hydrogen molecules are nearly…
It has become increasingly apparent that traditional hydrodynamical simulations of galaxy clusters are unable to reproduce the observed properties of galaxy clusters, in particular overpredicting the mass corresponding to a given cluster…
We report size-dependent melting of spherical copper nanoparticles embedded into silica matrix. Based on the temperature dependence of the surface plasmon resonance energy and its width we observe two distinct melting regimes. For particles…
In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we presents results for the thermodynamics and dynamics of one of these clusters, (NaCl)35Cl-.…
A unique property of metal nanoclusters is the "superatom" shell structure of their delocalized electrons. The electronic shell levels are highly degenerate and therefore represent sharp peaks in the density of states. This can enable…
The life-times due to Auger-electron emission for a hole on a deep electronic shell of neutral and charged sodium clusters are studied for different sizes. We consider spherical clusters and calculate the Auger-transition probabilities…
A unique property of size-resolved metal nanocluster particles is their "superatom"-like electronic shell structure. The shell levels are highly degenerate, and it has been predicted that this can enable exceptionally strong…
We investigate theoretically the progressive coating of C60 by several sodium atoms. Density functional calculations using a nonlocal functional are performed for NaC60 and Na2C60 in various configurations. These data are used to construct…
Water confined in nanoscale cavities plays a crucial role in everyday phenomena in geology and biology, as well as technological applications at the water-energy nexus. However, even understanding the basic properties of nano-confined water…
Electronic states in metallic nanoclusters form energy shells and degree of their filling depends on the number of delocalized electrons. In the region close to half-filling the cluster geometry oscillates between the prolate and oblate…
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…
Controlled assembly of single-crystal, colloidal maghemite nanoparticles is facilitated via a high-temperature polyol-based pathway. Structural characterization shows that size-tunable nanoclusters of 50 and 86 nm diameters (D), with high…
The geometric and electronic structures of NaN, CuN, and AgN metal clusters are systematically studied based on the density functional theory over a wide range of cluster sizes 2=<N=<75. A remarkable similarity is observed between the…
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…
It remains a prime question of how to describe the optical properties of large molecular clusters accurately. Quantum chemical methods capture essential electronic details but are infeasible for entire clusters, while optical simulations…
Recent experimental reports bring out extreme size sensitivity in the heat capacities of Gallium and Aluminum clusters. In the present work we report results of our extensive {\it ab initio} molecular dynamical simulations on Ga$_{30}$ and…
There has long been a discrepancy between the size distributions of Ar$_n^+$ clusters measured by different groups regarding whether or not magic numbers appear at sizes corresponding to the closure of icosahedral (sub-)shells. We show that…
A precision measurement of the photoionization of pure sodium and potassium nanoparticles isolated in a beam enabled an accurate determination of their work functions as a function of temperature. In addition to resolving and quantifying…