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

TitleGeometric structures of Ge-n (n=34-39) clusters
Publication TypeJournal Article
Year of Publication2010
AuthorsQin W, Lu WC, Zang QJ, Zhao LZ, Chen GJ, Wang CZ, Ho KM
Journal TitleJournal of Chemical Physics
Volume132
Pages214509
Date Published06/07
ISBN Number0021-9606
Accession NumberISI:000278511900025
Keywordsab initio calculations, atomic clusters, density functional theory, germanium, germanium clusters, growth-patterns, information, ion mobility measurements, metal clusters, model, si, silicon, spheres, tight-binding calculations, transition
Abstract

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. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3425995]

URL<Go to ISI>://000278511900025
DOI10.1063/1.3425995