Impurity effects on the melting of Ni clusters

We demonstrate that the addition of a single carbon impurity leads to significant changes in the thermodynamic properties of Ni clusters consisting of more than a hundred atoms. The magnitude of the change induced is dependent upon the parameters of the Ni-C interaction. Hence, thermodynamic properties of Ni clusters can be effectively tuned by the addition of an impurity of a particular type. We also show that the presence of a carbon impurity considerably changes the mobility and diffusion of atoms in the Ni cluster at temperatures close to its melting point. The calculated diffusion coefficients of the carbon impurity in the Ni cluster can be used for a reliable estimate of the growth rate of carbon nanotubes.Comment: 27 pages, 13 figure

Melting Point and Lattice Parameter Shifts in Supported Metal Nanoclusters

The dependencies of the melting point and the lattice parameter of supported metal nanoclusters as functions of clusters height are theoretically investigated in the framework of the uniform approach. The vacancy mechanism describing the melting point and the lattice parameter shifts in nanoclusters with decrease of their size is proposed. It is shown that under the high vacuum conditions (p<10^-7 torr) the essential role in clusters melting point and lattice parameter shifts is played by the van der Waals forces of cluster-substrate interation. The proposed model satisfactorily accounts for the experimental data.Comment: 6 pages, 3 figures, 1 tabl

Thermodynamics of tin clusters

We report the results of detailed thermodynamic investigations of the Sn$_{20}$ cluster using density-functional molecular dynamics. These simulations have been performed over a temperature range of 150 to 3000 K, with a total simulation time of order 1 ns. The prolate ground state and low-lying isomers consist of two tricapped trigonal prism (TTP) units stacked end to end. The ionic specific heat, calculated via a multihistogram fit, shows a small peak around 500 K and a shoulder around 850 K. The main peak occurs around 1200 K, about 700 K higher than the bulk melting temperature, but significantly lower than that for Sn$_{10}$. The main peak is accompanied by a sharp change in the prolate shape of the cluster due to the fusion of the two TTP units to form a compact, near spherical structure with a diffusive liquidlike ionic motion. The small peak at 500 K is associated with rearrangement processes within the TTP units, while the shoulder at 850 K corresponds to distortion of at least one TTP unit, preserving the overall prolate shape of the cluster. At all temperatures observed, the bonding remains covalent.Comment: Latex File and EPS Figures. 18 pages,11 Figures. Submitted to Phys. Rev.