Geometric structures of Ge(n) (n=34-39) clusters.

J Chem Phys

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, Jilin 130021, People's Republic of China.

Published: June 2010

The structures of Ge(n) (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 Ge(n) (n=34-39) clusters favor prolate or Y-shaped three-arm structures consisting of two or three small stable clusters (Ge(6), Ge(7), Ge(9), or Ge(10)) linked by a Ge(6) or Ge(9) bulk unit. The calculated results suggest the transition point from prolate to Y-shaped three-arm structures appears at Ge(35) or Ge(36).

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Source
http://dx.doi.org/10.1063/1.3425995DOI Listing

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