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Title: Electronic structure of clusters of tetrel elements containing endohedral transition metal ions
Author: Jin, Xiao
Awarding Body: University of Oxford
Current Institution: University of Oxford
Date of Award: 2018
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This thesis presents a series of computational investigations into problems relating to the electronic structure of tetrel clusters containing one or more endohedral transition metals. The electronic properties of this class of cluster have been the focus of research for some time, driven in part by the diverse and typically highly symmetric structures that they adopt and also by the desire to miniaturise silicon-based electronic devices. Computational studies are of great importance in this field, particularly for the lighter tetrel clusters where structural information in the form of crystallographic data is entirely absent. Perhaps as a result of the absence of benchmarking data, many controversies have emerged in the literature, with different but apparently equally valid computational methodologies delivering very different conclusions on the structure of specific clusters. Our purpose in this thesis is to provide a deeper understanding of the factors that determine structural preference in this family of clusters, and hence shed some light on the reasons for the disagreements in the literature.
Supervisor: McGrady, John E. Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available