相关论文: Cluster growing process and a sequence of magic nu…
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…
The distribution of the sizes of clusters is not continuous, but rather has local maxima. The numbers of atoms of those maxima distribution is called magic numbers. Two methods of determining magic numbers are firstly introduced, followed…
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…
We review the theory behind abundance of experimentally observed nanoclusters produced in beams, aiming to understand their magic number behavior. It is shown how use of statistical physics, with certain assumptions, reduces the calculation…
We introduce a global optimization approach for binary clusters that for a given cluster size is able to directly search for the structure and composition that has the greatest stability. We apply this approach to binary Lennard-Jones…
Stellar clusters are critical constituents within galaxies: they are the result of highest-density star formation, and through their spatially and temporally correlated feedback they regulate their host galaxy evolution. We present a novel…
Monte Carlo methods were used to calculate heat capacities as functions of temperature for classical atomic clusters of aggregate sizes $25 \leq N \leq 60$ that were bound by pairwise Lennard-Jones potentials. The parallel tempering method…
By studying the structures of clusters bound by a model potential that favours polytetrahedral order, we find a previously unknown series of `magic numbers' (i.e. sizes of special stability) whose polytetrahedral structures are…
A new atomic cluster structure corresponding to the global minimum of the 98-atom Lennard-Jones cluster has been found using a variant of the basin-hopping global optimization algorithm. The new structure has an unusual tetrahedral symmetry…
Given a set of variables and the correlations among them, we develop a method for finding clustering among the variables. The method takes advantage of information implicit in higher-order (not just pairwise) correlations. The idea is to…
The nucleation and growth of clusters in a progressively cooled vapor is studied. The chemical-potential of the vapor increases, resulting in a rapidly increasing nucleation rate. The growth of the newly created clusters depletes monomers,…
Crystalline alloys and related mixed systems make up a large family of materials with high tunability which have been proposed as the solution to a large number of energy related materials design problems. Due to the presence of chemical…
Lennard-Jones clusters, while an easy system, have a significant number of non equivalent configurations that increases rapidly with the number of atoms in the cluster. Here, we aim at determining the cluster partition function; we use the…
We investigate the triggering of star formation and the formation of stellar clusters in molecular clouds that form as the ISM passes through spiral shocks. The spiral shock compresses gas into $\sim$100 pc long main star formation ridge,…
We model an isothermal aggregation process of particles/atoms interacting according to the Lennard-Jones pair potential by mapping the energy landscapes of each cluster size $N$ onto stochastic networks, computing transition probabilities…
The global optimization of atomic clusters represents a fundamental challenge in computational chemistry and materials science due to the exponential growth of local minima with system size (i.e., the curse of dimensionality). We introduce…
This paper presents a comprehensive analysis of simple models useful to analyze the growth of nanostructures obtained by cluster deposition. After detailing the potential interest of nanostructures, I extensively study the first stages of…
Global optimization is an active area of research in atomistic simulations, and many algorithms have been proposed to date. A prominent example is basin hopping Monte Carlo, which performs a modified Metropolis Monte Carlo search to explore…
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 have carried out extensive density functional calculations for series of sodium clusters $Na$$_{N}$ ranging from $N$=10 to 147 and have obtained $\approx$ 13000 distinct isomers. We unravel a number of striking features of the growth…