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Keywords:

  • combinatorics;
  • density functional calculations;
  • gold;
  • nanoclusters;
  • staple motifs;
  • structure prediction;
  • thiolated gold nanoclusters
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Survival of the fittest: A profound connection has been found between the structures of thiolated gold clusters and the combinatorial problem of pairing up dots on a surface. The bridge is the concept of staple fitness: the fittest combination corresponds to the experimental structure. This connection has been demonstrated for both Au25(SR)18 and Au38(SR)24 (-SR being a thiolate group) and applied to predict a promising structure for the recently synthesized Au19(SR)13.