Related papers: Size-dependent second-order-like phase transitions…
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,…
We present results of density-functional calculations on the magnetic properties of Cr, Mn, Fe and Co nano-clusters (1 to 9 atoms large) supported on Cu(001) and Cu(111). The inter-atomic exchange coupling is found to depend on competing…
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…
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…
Wet granular materials are characterized by a defined bond energy in their particle interaction such that breaking a bond implies an irreversible loss of a fixed amount of energy. Associated with the bond energy is a nonequilibrium…
First order phase transitions occur discretely from one state to another, however they often display continuous behavior. To understand this nature, it is essential to probe how the emergent phase nucleates, interacts and evolves with the…
We studied by means of computer simulations the low temperature properties of two-dimensional parahydrogen clusters comprising between 7 and 30 molecules. Computed energetics is in quantitative agreement with that reported in the only…
Structural and superfluid properties of para-Hydrogen clusters of size up to N=40 molecules, are studied at low temperature (0.5 K < T < 4 K) by Path Integral Monte Carlo simulations. The superfluid fraction displays an interesting,…
Primary crystallization in high Al-content metallic glasses is driven by nanometer-diameter regions with internal structure similar to fcc Al. Comparison of fluctuation electron microscopy (FEM) data to FEM simulations of fcc Al clusters…
The thermal stability and melting behavior of ultrathin titanium nanowires with multi-shell cylindrical structures are studied using molecular dynamic simulation. The melting temperatures of titanium nanowires show remarkable dependence on…
Among all the freezing transitions, that of water into ice is probably the most relevant to biology, physics, geology or atmospheric science. In this work we investigate homogeneous ice nucleation by means of computer simulations. We…
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…
The dynamic orientational order-disorder transition of clusters consisting of octahedral molecules is formulated in terms of symmetry-adapted rotator functions. The transition from a higher-temperature body-centered-cubic, orientationally…
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…
Reactivity of Aluminum Clusters has been found to exhibit size sensitive variations. This work is motivated by a recent report1 predicting higher reactivity of melted Aluminum clusters towards the N2 molecule as compared to the non-melted…
A mean-field plus pairing model for atomic nuclei in the Fe region was studied using a finite-temperature quantum Monte-Carlo method. We present results for thermodynamical quantities such as the internal energy and the specific heat. These…
We consider a system of spherical particles interacting by means of a pair potential equal to a finite constant for interparticle distances smaller than the sphere diameter and zero outside. The model may be a prototype for the interaction…
The melting of 2D dust clusters caused by one additional particle in the lower layer has experimentally been observed to undergo a two-step transition, which divides the phase of the cluster into three stages. The first transition is a jump…
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 molecular dynamics method, based on an empirical potential energy surface, was used to study the effect of catalyst particle size on the growth mechanism and structure of single-walled carbon nanotubes (SWNTs). The temperature for…