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Title: A systematic ab initio study of group thirteen clusters
Author: Varns, Rebecca J.
Awarding Body: University of Kent
Current Institution: University of Kent
Date of Award: 2011
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In recent years the study of homoatomic simple metal clusters and their physical properties has been of great interest, in particular the study of superatoms and their abilities to mimic atoms of other elements within the periodic table. Superatoms are thought to be the building blocks of new nano-scale materials. Aluminium clusters are known to exhibit superatomic behavior but it is not known whether this extends to other elements in the same group of the periodic table. Boron possesses a diverse and complex range of chemistry and the polyhedral patterns that characterize boron cluster chemistry have presented a challenge for many years. By comparison the - chemistry of aluminium, gallium & indium is much better understood. This project addresses the following question: "What are the microscopic electronic properties of a cluster that determine whether or not it will behave as a superatom?" First principles calculat ions of the geometry & electronic structure of six & thirteen atom clusters of boron, aluminium, gallium & indium, are presented. Changes in the atomic populations, orbital energies & structure are discussed in term of a change in the overall ionic charge. A number of cluster symmetries are examined in detail as a function of ionicity & comments on the successes & limitations of Wade's Rules, the Shell, Jellium & Superatom models in describing these clusters.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available