相关论文: Structural and energetic properties of nickel clus…

Using the Embedded Atom Method as developed by Voter and Chen in combination with the {\it variable metric/quasi-Newton} and our own {\it Aufbau/Abbau} methods, we have identified the three most stable isomers of Au$_N$ clusters with $N$ up…

We present a method (the Aufbau/Abbau method) for optimizing the structure of a whole series of clusters without making any assumptions on the structure. Subsequently, the method is combined with the embedded-atom method in determining the…

In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition/noble…

We have used molecular dynamics simulations to construct a microcanonical caloric curve for a 1415-atom Ni icosahedron. Prior to melting the Ni cluster exhibits static solid-liquid phase coexistence. Initially a partial icosahedral…

Motivated by contradicting reports in the literature, we have investigated the structural stability of tungsten nanoparticles using density functional theory calculations. The comparison of BCC, FCC, A15, disordered, and icosahedral…

Icosahedral Au clusters with three and four shells of atoms are found to deviate significantly from the commonly assumed Mackay structures. By introducing additional atoms in the surface shell and creating a vacancy in the center of the…

Packing transitions in the lowest energy structures of Li clusters as a function of size have been identified via simulated annealing. For N>21, the large $p$ character of Li leads to unexpected ionic structures. At N~25, a packing pattern…

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…

The geometric and electronic structures of NaN, CuN, and AgN metal clusters are systematically studied based on the density functional theory over a wide range of cluster sizes 2=<N=<75. A remarkable similarity is observed between the…

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…

A comprehensive study on the relative structural stability of various nanostructures of carbon clusters (including fullerenes, cages, onions, icosahedral clusters, bucky-diamond clusters, spherically bulk terminated clusters, and clusters…

Density-functional theory has been applied to investigate systematics of sodium clusters Na_n in the size range of n= 39-55. A clear evolutionary trend in the growth of their ground-state geometries emerges. The clusters at the beginning of…

The thermal behaviour of the 309-atom Lennard-Jones cluster, whose structure is a complete Mackay icosahedron, has been studied by parallel tempering Monte Carlo simulations. Surprisingly for a magic number cluster, the heat capacity shows…

Molecular dynamics simulations of nanometer-sized lead clusters have been performed using the Lim, Ong and Ercolessi glue potential (Surf. Sci. {\bf 269/270}, 1109 (1992)). The binding energies of clusters forming crystalline (fcc),…

Structural and energy stability results for a new class of decahedral structural motif termed decmon (Montejano's decahedra) are presented. After making proper truncations to the regular icosahedron, this structural motif presents exposed…

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…

Structural studies on the icosahedral quasicrystals in Zn-Mg-Sc, Cu-Ga-Mg-Sc, and Zn-Mg-Ti alloys as well as their corresponding 1/1 cubic approximants, have revealed that these quasicrystals belong to a new structural group similar to…

We locate putative global minima for (C_60)_N clusters modelled by the potential of Pacheco and Prates-Ramalho up to N=105. These minima are based on icosahedral packing up to N=15, but above this size the lowest-energy structures are…

A systematic theoretical study of stoichiometric clusters (NaI)n up to n=15 is performed using the ab initio Perturbed-Ion (PI) model. The structures obtained are compared to previous pair potential results, and observed differences between…

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…