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Full-Text Articles in Physical Sciences and Mathematics
Density Functional Studies Of The Stability Of Clusters, Penee Clayborne
Density Functional Studies Of The Stability Of Clusters, Penee Clayborne
Theses and Dissertations
Theoretical studies using the Kohn-Sham density functional formalism have been carried out to identify and investigate the stability of a variety of atomic clusters for their use in cluster assembled materials. The stable behavior found in a cluster system provides a way to classify inorganic clusters. The clusters in this study can be categorized in one of the following, jellium, all-metal aromatic, Zintl analogue or as a covalent metal-carbide. By understanding the electronic structure and ultimately the stable nature of a cluster first, it is proposed one can construct assemblies based on the stable cluster. The methodology presented is a …
Theoretical Investigation Of The Structures And Stability Of Gas Phase Neutral And Cationic Tixoy Clusters., Baljeet Kaur
Theoretical Investigation Of The Structures And Stability Of Gas Phase Neutral And Cationic Tixoy Clusters., Baljeet Kaur
Theses and Dissertations
Theoretical investigation of the structure and stability of neutral and cationic TixOy cluster series (where y =2x-1, 2x, 2x+1) have been performed. The lowest lying structures for the neutral clusters are usually found in the singlet state. Generally, in bulk and in the case of the neutral TixOy clusters, the 2x cluster series is relatively more abundant than the 2x-1 and the 2x+1 cluster series. But in the case of cationic TixOy clusters, the 2x-1 series is more abundant. To understand the origin of the stability of the TixO2x-1+ clusters, we use density functional theory within the NRLMOL set of …