Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1547265 | Physica E: Low-dimensional Systems and Nanostructures | 2006 | 7 Pages |
Abstract
The lowest energy structures of Sin (n=10–20n=10–20) clusters are obtained using the first principles pseudopotential simulated annealing within the local density functional approximation (LDA) implemented in SIESTA method. New low-energy structures are obtained for each cluster size. The Sin clusters generally follow a prolate structures for n<16n<16 and, like spherical structures, with the appearance of an endohedral atom with highly co-ordination starting at n⩾17n⩾17. The size dependence of clusters binding energies, and highest-occupied and lowest-unoccupied molecular orbital (HOMO–LUMO) gap are discussed.
Keywords
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Physical Sciences and Engineering
Materials Science
Electronic, Optical and Magnetic Materials
Authors
M.A. Belkhir, S. Mahtout, I. Belabbas, M. Samah,