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)
Hauptverfasser: Qin, Wei, Lu, Wen-Cai, Zang, Qing-Jun, Zhao, Li-Zhen, Chen, Guang-Ju, Wang, C. Z., Ho, K. M.
Format: Artikel
Sprache:eng
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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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3425995