相关论文: The structure of binary Lennard-Jones clusters: Th…
Using a global optimization approach that directly searches for the composition of greatest stability, we have been able to find the particularly stable structures for binary Lennard-Jones clusters with up to 100 atoms for a range of…
We analyze the structure diagram for binary clusters of Lennard-Jones particles by means of a global optimization approach for a large range of cluster sizes, compositions and interaction energies and present a publicly accessible database…
The influence of quadrupolar interactions on the structure of small clusters is investigated by adding a point quadrupole of variable strength to the Lennard-Jones potential. Competition arises between sheet-like arrangements of the…
We examine in detail the causes of the structural transitions that occur for those small Lennard-Jones clusters that have a non-icosahedral global minima. Based on the principles learned from these examples we develop a method to construct…
Molecular dynamics calculations of the vibrational behavior of atoms in a Lennard-Jones 147-atom cluster revealed that the relaxation and the stability of the collective vibration of atoms in the cluster depend on the extent of the…
When a cluster or nanodroplet bears charge, its structure and thermodynamics are altered and, if the charge exceeds a certain limit, the system becomes unstable with respect to fragmentation. Some of the key results in this area were…
We present a new theoretical framework for modelling the cluster growing process. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we find cluster growing…
Depositions of amorphous Lennard-Jones clusters on a crystalline surface are numerically investigated. From the results of the molecular dynamics simulation, we found that the deposited clusters exhibit a transition from multilayered…
We present a new theoretical framework for modelling the fusion process of Lennard-Jones (LJ) clusters. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we…
We study the structure-stability relationship of the Lennard-Jones (LJ) clusters from a point of view of vibrations. By assuming the size up to $N=1610$, we demonstrate that the $N$-dependence of the maximum vibrational frequency reflects…
We propose a method to determine the locally preferred structure of model liquids. This latter is obtained numerically as the global minimum of the effective energy surface of clusters formed by small numbers of particles embedded in a…
The structure of nanoclusters is complex to describe due to their noncrystallinity, even though bonding and packing constraints limit the local atomic arrangements to only a few types. A computational scheme is presented to extract…
We investigate the structure of 13-particle clusters in binary alloys for various size ratios and different concentrations via MD simulation. Our goal is to predict which systems are likely to form local icosahedral structures when rapidly…
A simple pair potential, which equilibrium pair separation can be varied under a fixed interaction range, has been proposed. The new potential can make both face-centered-cubic(fcc) and body-centered-cubic(bcc) structure stable by simply…
We explore the effects of dynamical evolution in dense clusters on the companion mass ratio distribution (CMRD) of binary stars. Binary systems are destroyed by interactions with other stars in the cluster, lowering the total binary…
We examine the changeover in the particle configurations and the dynamics in dense Lennard-Jones binary mixtures composed of small and large particles. By varying the composition at a low temperature, we realize crystal with defects,…
Most of the current understanding of structure-property relations at the molecular and the supramolecular scales can be formulated in terms of the stability of and the interactions between a limited number of recurring structural motifs…
We have attempted to find the global minima of clusters containing between 20 and 80 atoms bound by the Morse potential as a function of the range of the interatomic force. The effect of decreasing the range is to destabilize strained…
We present a universal method for the large-scale prediction of the atomic structure of clusters. Our algorithm performs the joint evolutionary search for all clusters in a given area of the compositional space and takes advantage of…
We predict general trends for surface segregation in a binary metal cluster based on the difference between the atomic properties of the constituent elements. Considering the attractive and repulsive contributions of the cohesive energy of…