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Global Minimum Search and Carbon Monoxide Binding Studies of Novel Gold Nanoclusters

Navneet Singh Khetrapal, University of Nebraska - Lincoln


In bulk form gold is a well-known noble metal. However, gold nanoparticles exhibit remarkable catalytic behavior towards various types of chemical reactions. These catalytic properties are highly dependent upon the size and shape and therefore knowledge of the geometries of these nanoparticles is of prime importance. The main goal of this dissertation is therefore going to be towards the elucidation of the structures of novel gold clusters using a combined experimental and theoretical approach and subsequent modeling to explore the binding of simple substrates like carbon monoxide with gold clusters. The theoretical method used to study the structure evolution of these nanoparticles involves global optimization. Basin-hopping (BH) algorithm in conjugation with Density Functional Theory (DFT) has been extremely successful in exploring the potential energy surface of novel pure and mixed gold clusters. The combination of photoelectron spectroscopy with the theoretical methods is an important tool for studying the various types of pure as well as alloy gold nanoclusters. Apart from the structure elucidation of medium-sized gold nanoclusters and small-sized gold-aluminum alloy clusters, this method has also enabled us to unravel new geometries of medium-sized gold nanoclusters when they bind to small molecule substrates such as carbon monoxide and therefore help in better understanding of the catalytic activities and in illustrating the reaction pathways.

Subject Area


Recommended Citation

Khetrapal, Navneet Singh, "Global Minimum Search and Carbon Monoxide Binding Studies of Novel Gold Nanoclusters" (2018). ETD collection for University of Nebraska-Lincoln. AAI13419502.