Related papers: Structure and stability of copper clusters : A tig…
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…
Using molecular dynamics simulation technique, we have studied the melting behaviours of free, icosahedral PtN clusters in the size range of N=12-14. Voter and Chen version of an embedded-atom model, derived by fitting to experimental data…
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…
The morphology transition from the thermodynamically favorable to the unfavorable phase during growth of free-standing copper nanoclusters is studied by molecular dynamics simulations. We give a detailed description of the kinetics and…
The icosahedra boron chain and three icosahedra sheets (with {\alpha}, {\delta}4, and {\delta}6 symmetries), constructed by the icosahedra B12, have been obtained as new members of boron family using a highly efficient molecular dynamics…
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…
The low-energy structures of mixed Ar--Xe and Kr--Xe Lennard-Jones clusters are investigated using a newly developed parallel Monte Carlo minimization algorithm with specific exchange moves between particles or trajectories. Tests on the…
In order to control and tailor the properties of nanodots, it is essential to separate the effects of quantum confinement from those due to the surface, and to gain insight into the influence of preparation conditions on the dot physical…
We report on the structures of aluminum hydrides derived from a tetrahedral aluminum Al4 cluster using ab initio quantum chemical calculation. Our calculation of binding energies of the aluminum hydrides reveals that stability of these…
Density-functional theory is used to study the geometric and electronic structure of cationic Si16^+ clusters with a Ti, V or Cr dopant atom. Through unbiased global geometry optimization based on the basin-hopping approach we confirm that…
A growing body of experiments display indirect evidence of icosahedral structures in supercooled liquid metals. Computer simulations provide more direct evidence but generally rely on approximate interatomic potentials of unproven accuracy.…
The binding energies of n < 100 carbon clusters are calculated using the ab-initio density functional theory code Quantum Espresso. Carbon cluster geometries are determined using several levels of classical techniques and further refined…
We show that electronic-entropy effects in the size-evolutionary patterns of relatively small (as small as 20 atoms), simple-metal clusters become prominent already at moderate temperatures. Detailed agreement between our…
Transition metal compounds with complex crystal structures tend to demonstrate interesting magnetic coupling resulting in unusual magnetic properties. In this work, the structural and magnetic characterization of a single crystal of the…
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…
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…
An analysis of the structural properties of three-dimensional Coulomb clusters confined in a spherical parabolic trap is presented. Based on extensive high accuracy computer simulations the shell configurations and energies for particle…
In this work we have applied the recently formulated self-compressed inhomogeneous stabilized jellium model [M. Payami and T. Mahmoodi, Can. J. Phys. {\bf 89}, 967 (2011)] to describe the equilibrium electronic and geometric properties of…
We use molecular dynamics with an embedded atom potential to study the behavior of palladium nanoclusters near the melting point in the microcanonical ensemble. We see transitions from both fcc and decahedral ground state structures to…
Magic numbers in finite particle systems correspond to specific system sizes that allow configurations with low free energy, often exhibiting closed surface shells to maximize the number of nearest neighbors. Since their discovery in atomic…