Gold nano-clusters have generated significant interest in recent times due to their applications in catalyzing fundamental chemical reactions. We develop a hybrid QM/MM model to study gold clusters that are encapsulated in thiolated monolayers, forming monolayer-protected clusters (MPCs). We use Au25(SCH3)18 as the central prototype model and extend our theory to explain structural and chemical properties of larger MPCs. We report calculation of NMR properties and ongoing work for describing finite temperature effects in optical absorption spectroscopy of these gold nano-clusters.

Scalable quantum chemical approaches for the study of protected gold nano-clusters

244th National Meeting (2012)

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