Compositions of nanoclusters are nowadays readily available from mass spectrometry. However, to predict their structures remain a great challenge, due to the notoriously hard problem of global minimization. In this talk, I will present strategies we have tried in the past six years to predict structures for thiolated gold nanoclusters, binary clusters, and ligand-free metal clusters. Several examples of success will be shown together with further challenges and solutions.

Structure prediction for molecule-like metal clusters

247th National Meeting (2014)

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