Platelike structures of semiconductor clusters Ge(n) (n = 40-44).

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: September 2009

The structures of Ge(n) (n=40-44) clusters were searched by genetic algorithm combined with a tight-binding method. First-principles calculations based on density functional theory were performed to further optimize the isomer structures. The calculated results show that Ge(n) (n=40-44) clusters favor platelike structures, consisted of four small magic clusters (Ge(9) or Ge(10)), and a Ge(4) core. The Ge(4) core along with the parts of the four linked small clusters forms a diamond segment. The cluster mobilities of the most stable structures are in good agreement with the experimental data.

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Source
http://dx.doi.org/10.1063/1.3230602DOI Listing

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