The energetics of large Lennard-Jones clusters : transition to the hexagonal close-packed structure
In: ISSPIC 13, Göteborg, July 23-28, 2006The European physical journal. D, Atomic, molecular and optical physics (Print) 43(1-3):45-48; Jg. 43 (2007) 1-3, S. 45-48
Online
Konferenz
- print, 44 ref
Zugriff:
The energetics of large multiply twined particles (MTPs) such as decahedra with fivefold symmetry, face-centred cubic (fcc) and hexagonal close-packed (hep) clusters in size from 2000 to ∼45000 atoms was numerically analysed. Clusters were relaxed freely under the Lennard-Jones pair potential to the energy minimum. The essential extension of size compared to previous studies and the additional shape-optimisation of hcp and fcc clusters as well as truncated decahedra appears to be of high importance in the potential energy analysis. The best-optimised decahedra were confirmed to be the most favourable structure from 2000 to ∼105 atoms. Only in the short size interval, above N ∼ 10000 atoms, the best-optimised fcc clusters and simplest Marks' decahedra could alternate, while above N ∼ 14000 atoms does the shape-optimised hep structure be proved to become more favourable for single crystal particles compared to the best-optimised fcc structure. Depending on shapes and sizes, decahedra and hcp clusters can alternate in the wide size interval above N ∼ 14000 atoms and presumably form the mixed abundances of clusters belonging to the both symmetries. Finally, the upper limit for stable MTPs was estimated to be about N ∼ 105 atoms, while above only the hcp clusters are the most favourable.
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The energetics of large Lennard-Jones clusters : transition to the hexagonal close-packed structure
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Autor/in / Beteiligte Person: | KRAINYUKOVA, N. V |
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Quelle: | ISSPIC 13, Göteborg, July 23-28, 2006The European physical journal. D, Atomic, molecular and optical physics (Print) 43(1-3):45-48; Jg. 43 (2007) 1-3, S. 45-48 |
Veröffentlichung: | Les Ulis; Bologna; Berlin: EDP sciences, Società italiana di fisica, Springer, 2007 |
Medientyp: | Konferenz |
Umfang: | print, 44 ref |
ISSN: | 1434-6060 (print) |
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