Geometric structures of Gen (n=34–39) clusters
The structures of Gen (n=34–39) clusters were searched by a genetic algorithm using a tight-binding interatomic potential. First-principles calculations based on density functional theory were performed to further identify the lowest-energy structures. The calculated results show that Gen (n=34–39)...
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Veröffentlicht in: | The Journal of chemical physics 2010-06, Vol.132 (21) |
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Hauptverfasser: | , , , , , , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
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Zusammenfassung: | The structures of Gen (n=34–39) clusters were searched by a genetic algorithm using a tight-binding interatomic potential. First-principles calculations based on density functional theory were performed to further identify the lowest-energy structures. The calculated results show that Gen (n=34–39) clusters favor prolate or Y-shaped three-arm structures consisting of two or three small stable clusters (Ge6, Ge7, Ge9, or Ge10) linked by a Ge6 or Ge9 bulk unit. The calculated results suggest the transition point from prolate to Y-shaped three-arm structures appears at Ge35 or Ge36. |
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ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.3425995 |