Related papers: How Metallic are Small Sodium Clusters?
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…
After making a cold weld by pressing two clean metal surfaces together, upon gradually separating the two pieces a metallic nanowire is formed, which progressively thins down to a single atom before contact is lost. In previous experiments…
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,…
Electric charge density in a metallic nanoparticle fluctuates due to inhomogeneities of various kinds. While in the bulk these fluctuations are compensated via Thomas--Fermi screening, residual surface charges give rise to a permanent…
Surprisingly large spontaneous electric dipole moments recently observed in homonuclear niobium clusters below 100 K (Moro el. al. Science 300, 1265 (2003)) are explained using first-principles electronic structure calculations. The…
The physical and chemical properties of metal nanoparticles differ significantly from those of free metal atoms as well as from the properties of bulk metals, and therefore, they may be viewed as a transition regime between the two physical…
By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pressures. The stable and metastable systems are identified by…
We investigated the nucleation process at the molecular level. Controlled sticking of individual atoms onto mass selected clusters over a wide mass range has been carried out for the first time. We measured the absolute unimolecular…
Magnetism in bare uncapped gold nano-clusters is explored from a density functional theory perspective with scalar relativistic effects included via the pseudo-potential. The computed electronic structures of various nano-clusters reveal…
Thermal stability properties and the melting-like transition of Na_n, n=13-147, clusters are studied through microcanonical molecular dynamics simulations. The metallic bonding in the sodium clusters is mimicked by a many-body Gupta…
Since the time of Rutherford it was commonly believed that with no electric field, the nucleus of an atom is at the centre of the electron cloud, so that all kinds of atoms do not have permanent electric dipole moment (EDM). In the fact,…
Metallic nanoclusters displaying electronic shell structure exhibit the special feature of a correlation between their geometry and the number of delocalized electrons . Their shape evolution can be described as a quantum oscillation…
The existence of macroscopic shell structure of submicron metal clusters is known for several decades. Since the most studies provide theoretical analysis for clusters of spherical shape, the electron density inhomogeneities caused by shell…
It is found out that there are physical effects, typical of small metal clusters deposited on a non-adsorbing support, that cause a difference between the adsorption properties of sites at the metal cluster surface and those of sites at the…
Several relevant properties of the Na clusters were studied by using a projected spherical single particle states.The proposed model is able to describe in an unified fashion the spherical and deformed clusters. Photoabsorbtion cross…
Although defect clusters are detrimental to electronic and mechanical properties of semiconductor materials, annihilation of such clusters is limited by their lack of thermal mobility due to high migration barriers. Here, we find that small…
Control of the crystallization process at the microscopic level makes it possible to generate the nanocrystalline samples with the desired structural and morphological properties, that is of great importance for modern industry. In the…
The electronic shell structure in small metallic nanoclusters leads to high level degeneracy, which is strongly beneficial for the appearance of pair correlation. This results in a high value of Tc as well as in the appearance of a…
We use density functional theory (DFT) to study the thermodynamic stability and migration of copper ions and small clusters embedded in amorphous silicon dioxide. We perform the calculations over an ensemble of statistically independent…
We predict the simultaneous occurrence of two fundamental phenomena for metal nanoparticles possessing sharp corners: First, the main plasmonic dipolar mode experiences strong red shift with decreasing corner curvature radius; its resonant…