Close-Packing of Clusters: Application to Al_100

Details Close-Packing of Clusters: Application to Al_100 Close-Packing of Clusters: Application to Al_100

2003-10-03

arxiv.org/abs/physics/0310018v1

Phys. Rev. B 68, 235412 (2003)

Physics

Atomic and Molecular Clusters

9 pages, 7 figures

Scientific paper

10.1103/PhysRevB.68.235412

The lowest energy configurations of close-packed clusters up to N=110 atoms with stacking faults are studied using the Monte Carlo method with Metropolis algorithm. Two types of contact interactions, a pair-potential and a many-atom interaction, are used. Enhanced stability is shown for N=12, 26, 38, 50, 59, 61, 68, 75, 79, 86, 100 and 102, of which only the sizes 38, 75, 79, 86, and 102 are pure FCC clusters, the others having stacking faults. A connection between the model potential and density functional calculations is studied in the case of Al_100. The density functional calculations are consistent with the experimental fact that there exist epitaxially grown FCC clusters starting from relatively small cluster sizes. Calculations also show that several other close-packed motifs existwith comparable total energies.

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