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Structural Elucidation of Gold Clusters and Gold Doped Bismuth Clusters
The nanoclusters show unique, unpredictable, size dependent properties. These physical and chemical properties are very different from their bulk counter parts. Consequently, for potential applications of nanocluster in the field of catalysis or electronics we foremost require the fundamental knowledge of their structures. Since, the structures are unpredictable and the number of possible isomers are enormous, a well-designed comprehensive techniques is essential to elucidate their structures. In this thesis the structural evolution of relatively large gold anion clusters and small gold-doped bismuth clusters is presented. The unbiased basin hopping method combined with DFT is utilized to collect large pool of candidates. The top candidates are then analyzed at higher level of theory with the inclusion of spin-orbit effects. Finally, the comparison of the density of states of the top isomers with the experimental photoelectron spectrum makes it a viable approach in determining the structures of these nanoclusters. This thesis sheds light in our understanding of the structural evolution of the relatively large sized gold nanoclusters and how the core-shell structures may start to embrace the golden pyramid (bulk-like) fragments and icosahedral fragments in their core-shell structures. Also, the structural evolution and chemical bonding analysis of gold doped bismuth clusters is helpful in understanding the nature of bimetallic alloys. The identified structural evolution of these gold clusters and gold doped bismuth clusters will benefit future studies in analyzing their structure-catalytic relationships.
Pande, Seema Pramod, "Structural Elucidation of Gold Clusters and Gold Doped Bismuth Clusters" (2019). ETD collection for University of Nebraska - Lincoln. AAI13859940.