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Structure determination and small molecule binding studies of novel gold nanoparticles

Rhitankar Pal, University of Nebraska - Lincoln


Determining geometric and electronic structures of gold nanoparticles are of fundamental interest in order to understand their chemistry and for potential applications. In the bulk form gold is well known for its chemical inertness, which makes it extremely valuable for applications in electronics, dentistry, jewelry and art. However, recently it has been documented that at nano-scale, gold particles containing only a few atoms can exhibit catalytic behavior towards various kinds of substrates. These properties are highly size dependent and therefore understanding molecular level geometries of these particles are of pivotal importance. The main focus of this dissertation is therefore going to be towards the elucidation of isomeric structures of novel gold clusters using a combined experimental and theoretical approach and subsequent modeling to study how gold clusters binds with small molecules like Carbon monoxide and Oxygen. Many existing methods to study clusters involve a delicate combination of theory and experimental approaches. Our method of combining photoelectron spectroscopy and density functional theory has been extremely successful in predicting and analyzing the geometries of pure and doped novel gold clusters which was hitherto unknown. This method has also enabled us to unravel new geometries of gold nano-clusters when they bind to small molecules and therefore help predict catalytic activities and illustrate reaction pathways.

Subject Area

Molecular chemistry|Inorganic chemistry

Recommended Citation

Pal, Rhitankar, "Structure determination and small molecule binding studies of novel gold nanoparticles" (2012). ETD collection for University of Nebraska - Lincoln. AAI3504117.