Structural and Thermodynamic Properties of Au2–58 Clusters

  • Yi DongEmail author
  • Michael Springborg
  • Ingolf Warnke
Part of the Progress in Theoretical Chemistry and Physics book series (PTCP, volume 27)


In this study, we have used a parametrized density-functional tight-binding method combined with genetic algorithms for an unbiased global optimization to study systematically neutral gold clusters with from 2 to 58 atoms. The ground states of the clusters are identified and different descriptors are used to analyze the properties of the clusters, including stability, overall shape, similarity, growth patterns, and structural motifs. The vibrational heat capacity of the ground state of neutral gold clusters at different temperatures are calculated by a newly developed method. The results show that the heat capacity is strongly size-dependent, particularly at low temperature.


Genetic Algorithm Heat Capacity Stability Function Gold Cluster Vibrational Property 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



This work was supported by the German Research Council (DFG) through project Sp439/23.


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Copyright information

© Springer International Publishing Switzerland 2013

Authors and Affiliations

  1. 1.Physical and Theoretical ChemistryUniversity of SaarlandSaarbrückenGermany
  2. 2.Department of ChemistryYale UniversityNew HavenUSA

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