Properties of Naked Silver Clusters with Up to 100 Atoms as Found with Embedded-Atom and Density-Functional Calculations.

The structural and energetic properties of small silver clusters Agn with = 2-100 atoms are reported. For = 2-100 the embedded atom model for the calculation of the total energy of a given structure in combination with the basin-hopping search strategy for an unbiased structure optimization has been used to identify the energies and structures of the three energetically lowest-lying isomers. These optimized structures for = 2-11 were subsequently studied further through density-functional-theory calculations.

Temperature and isomeric effects in nanoclusters.

The canonical thermodynamics of clusters is determined quantum mechanically in the general case of multiple minima of the potential energy surface (PES) using the superposition approximation. As an illustration of the consequences of our approach, we study in detail the thermodynamic properties of CuN clusters with N from 2 to 150 as a function of cluster size, temperature, and number of isomers. Thereby, for instance, solid-solid transition temperatures for several cluster sizes are determined.

Structural and energetic properties of Ni-Cu bimetallic clusters.

The lowest-energy structures for all compositions of Ni n Cu m bimetallic clusters with N = n + m up to 20 atoms, N = 23, and N = 38 atoms have been determined using a genetic algorithm for unbiased structure optimization in combination with an embedded-atom method for the calculation of the total energy for a given structure. Comparing bimetallic clusters with homoatomic clusters of the same size, it is shown that the most stable structures for each cluster size are composed entirely of Ni atoms. Among the bimetallic clusters in the size range N = 2-20, the Ni N-1 Cu 1 clusters possess the highest stability.

Structure and energetics of equiatomic K-Cs and Rb-Cs binary clusters.

The basin-hopping algorithm combined with the Gupta many-body potential is used to study the structural and energetic properties of (KCs)(n) and (RbCs)(n) bimetallic clusters with N=2n up to 50 atoms. Each binary structure is compared to those of the pure clusters of the same size. For the cluster size N=28 and for the size range of N=34-50, the introduction of K and Rb atoms in the Cs alkali metal cluster results in new ground state structures different from those of the pure elements.