相关论文: Mapping the metastability of Lennard-Jones cluster…
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…
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…
A relation $\mathcal{M}_{\mathrm{SHS}\to\mathrm{LJ}}$ between the set of non-isomorphic sticky hard sphere clusters $\mathcal{M}_\mathrm{SHS}$ and the sets of local energy minima $\mathcal{M}_{LJ}$ of the $(m,n)$-Lennard-Jones potential…
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…
Vibrational spectra of closed shell Lennard-Jones icosahedral and cuboctahedral clusters are calculated for shell numbers between 2 and 9. Evolution of the vibrational density of states with the cluster shell number is examined and…
The dynamical stability of three-dimensional (3D) Lennard-Jones (LJ) crystals has been studied for many years. The face-centered-cubic and hexagonal close packed structures are dynamically stable, while the body-centered cubic structure is…
The four most stable structures of Ni$_N$ clusters with $N$ from 2 to 150 have been determined using a combination of the embedded-atom method in the version of Daw, Baskes and Foiles, the {\it variable metric/quasi-Newton} method, and our…
We investigate the influence of morphology and size on the vibrational properties of disordered clusters of colloidal particles with attractive interactions. From measurements of displacement correlations between particles in each cluster,…
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…
We consider a correlated site percolation problem on a cubic lattice of size $L^3$, with $16\le L\le 512$. The sites of an initially full lattice are removed by a random walk of ${\cal N}=uL^3$ steps. When the parameter $u$ crosses a…
We systematically investigate the structural, electronic and magnetic properties of Mn$_n$ clusters ($n =$ 2$-$20) within the {\it ab-initio} pseudopotential plane wave method using generalized gradient approximation for the…
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…
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 present a Molecular Dynamics study of large Lennard-Jones clusters evolving on a crystalline surface. The static and the dynamic properties of the cluster are described. We find that large clusters can diffuse rapidly, as experimentally…
Process of relaxation of Lennard-Jones cluster with an intrinsic pore was investigated by molecular dynamics method for different phase states of an initial cluster. Strong dependence of pore relaxation character on the initial cluster…
The mass spectra of gas-phase clusters in cluster beams have a rich structure where the relative heights of the peaks compared to peaks corresponding to clusters of neighbor sizes reveal the stability of the clusters as a function 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…
The approach of the elastic continuum limit in small amorphous bodies formed by weakly polydisperse Lennard-Jones beads is investigated in a systematic finite-size study. We show that classical continuum elasticity breaks down when the…
To learn about basic aspects of nano-scale spherical molecular shells during their formation, spherically curved two-dimensional N-particle Lennard-Jones systems are simulated, studying curvature evolution paths at zero-temperature. For…