Related papers: Packing Transitions in Nanosized Li Clusters
Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…
The melting of Al clusters in the size range 49 <= N <= 62 has been studied using two model interatomic potentials. The results for the two models are significantly different. The glue potential exhibits a smooth relatively featureless heat…
We demonstrate that nascent polymer crystals (i.e., nuclei) are anisotropic entities, with neither spherical nor cylindrical geometry, in contrast to previous assumptions. In fact, cylindrical, spherical, and other high symmetry geometries…
The features of the emissions of light particles (LP), charged particles (CP), intermediate mass fragments (IMF) and the largest fragment (MAX) are investigated for $^{129}Xe$ as functions of temperature and 'freeze-out' density in the…
We explore the occurrence of low-energy and low-temperature transient cluster burrowing leading to intact cluster inclusions. In particular, the anomalously fast (ballistic) Pt nanocluster implantation into Al and Ti substrates has been…
Using the relativistic all-electron density-functional calculations on the AuN (N=2-26) in the generalized gradient approximation, combined with the guided simulated annealing, we have found that the two- to three-dimensional structural…
We demonstrate a remarkable equivalence in structure measured by total X-ray scattering methods between very small metallic nanoparticles and bulk metallic glasses (BMGs), thus connecting two disparate fields, shedding new light on both.…
A chain of singly-charged particles, confined by a harmonic potential, exhibits a sudden transition to a zigzag configuration when the radial potential reaches a critical value, depending on the particle number. This structural change is a…
On the basis of an extended antisymmetrized molecular dynamics calculation, we study the cluster structure and the of the 0+ and 1- states of 18O. We discuss that several different kinds of cluster states appear in the excitation spectrum,…
We discuss the role and the treatment of polarization effects in many-body systems of charged conducting clusters and apply this to the statistical fragmentation of Na-clusters. We see a first order microcanonical phase transition in the…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
We have performed cascade genetic algorithm and ab initio atomistic thermodynamics under the framework of first-principles density functional theory to study the (meta-)stability of a wide range of LixNy clusters. We found that hybrid…
Tight-binding molecular dynamic simulations have revealed that Si$_{12}$ is an icosahedron with all atoms on the surface of an approximately 5 \AA~ diameter sphere. This is the most spherical cage structure for silicon clusters in the 2-13…
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 structural evolution of a nano-powder by repeated dispersion and settling can lead to characteristic fractal substructures. This is shown by numerical simulations of a two-dimensional model agglomerate of adhesive rigid particles. The…
Abundance spectra of (CO$_2$)$_N$ clusters (up to $N \approx$ 500) acquired under a wide range of adiabatic expansion conditions are analyzed within the evaporative ensemble framework. Analysis reveals that cluster stability functions…
We study the influence of particle size asymmetry on structural evolution of randomly jammed binary sphere mixtures with varying large-sphere/small-sphere composition. Simulations of jammed packings are used to assess the transition from…
The atomic structure and properties of nanoparticulate Fe2O3 are characterized starting from its smallest Fe2O3 building unit through (Fe2O3)n clusters to nanometer-sized Fe2O3 particles. This is achieved by combining global structure…
Measurements of chain conformation in proteins/polyelectrolytes complexes (lysozyme and PSSNa) show that the crossover observed between an open structure -a chain network crosslinked by the proteins, and a globular one - dense globules of ~…
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…