6533b837fe1ef96bd12a1e87
RESEARCH PRODUCT
Close packing of clusters: Application toAl100
Jaakko AkolaM. ManninenK. Manninensubject
PhysicsCondensed matter physicsMonte Carlo methodClose-packing of equal spheresStackingFOS: Physical sciencesStability (probability)JMetropolis–Hastings algorithmQuantum dotCluster (physics)ddc:530Physics - Atomic and Molecular ClustersConnection (algebraic framework)Atomic and Molecular Clusters (physics.atm-clus)description
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2003-01-01 | Physical Review B |