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Structural Evolution of Large Gold Nanoclusters

David L Deibert, University of Nebraska - Lincoln


Gold nanoparticles have shown remarkable applications in many fields of medicine, biosensors, and catalysis. While bulk gold is known as a noble metal, nanoscale gold is highly reactive. The properties of these nanoscale clusters are highly dependent on their size and shape. Therefore, an accurate geometry of the clusters is crucial to predict a cluster’s properties. The structures of gold Aun- clusters are difficult to determine due to their small size, the strong relativistic effects, and the high degrees of freedom in large clusters, producing an extremely difficult potential energy surface and a large number of possible isomers. This dissertation will focus on the structural determination of large gold (Aun- n=61-73) nanoparticles using joint experimental-theoretical methods. The Basin-Hopping (BH) global optimization algorithm is combined with Density Functional Theory (DFT) to explore the potential energy surface of gold nanoparticles. This technique was used to reproduce the experimental theoretical photoelectron spectrum of gold nanoparticles for the desired size range.

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Recommended Citation

Deibert, David L, "Structural Evolution of Large Gold Nanoclusters" (2022). ETD collection for University of Nebraska - Lincoln. AAI29165025.