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Search for global minimum geometries for medium sized germanium clusters: Ge12-Ge20.

S Bulusu1, S Yoo, X C Zeng

  • 1Department of Chemistry and Center for Materials Research & Analysis, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.

The Journal of Chemical Physics
|June 11, 2005
PubMed
Summary
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Researchers explored germanium cluster structures (Gen) using computational methods. They identified stable geometries for clusters with 12-20 atoms, finding consistent structures and a common tri-capped trigonal prism motif.

Area of Science:

  • Computational materials science
  • Atomic and molecular physics
  • Solid-state chemistry

Background:

  • Understanding the atomic structure of germanium clusters is crucial for their application in nanotechnology and materials science.
  • Previous studies have investigated smaller germanium clusters, but a comprehensive analysis of medium-sized clusters (12-20 atoms) is needed.
  • The global minimum structure of these clusters dictates their physical and chemical properties.

Purpose of the Study:

  • To determine the global minimum energy geometries of germanium clusters (Gen) for n = 12-18 using unbiased searches.
  • To perform biased searches for Gen (n = 17-20) to identify competing low-lying isomers.
  • To compare computational findings with existing experimental data for germanium clusters.

Main Methods:

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  • Employed the basin-hopping algorithm for global structure optimization.
  • Utilized plane-wave pseudopotential density functional theory (DFT) calculations for electronic structure.
  • Initiated searches with diverse initial cluster geometries and seeding methods to ensure comprehensive exploration.

Main Results:

  • Identified consistent global minimum structures for Gen (n=12-16, 18) across various starting configurations.
  • Found that global minima for Gen (n=12-16) match previously reported structures.
  • Discovered two to three nearly isoenergetic isomers competing for the global minimum in Gen (n=17-20).
  • Observed that most low-lying clusters (n=12-20) exhibit a tri-capped trigonal prism motif and prolate geometry.

Conclusions:

  • The study successfully predicted stable global minimum geometries for germanium clusters in the 12-20 atom range.
  • The identified tri-capped trigonal prism motif and prolate shape are characteristic of these germanium clusters.
  • Computational results align with experimental observations, validating the employed methodology.