In this study, Amsterdam Density Functional software is used to model bimetallic and ligated aluminum clusters. The stability of the bimetallic clusters is well described by the Jellium model, and the nature of bonding between dopants and aluminum in the bimetallic clusters is analyzed using different criteria. We find that sodium tends to bind ionically, while the bonding of magnesium is not so obvious. We also determine that examining the Mulliken population is the most useful parameter in differentiating bonding character. Calculations on ligated aluminum clusters reveal it behaves fundamentally different than the bimetallic clusters studied in the first part. The ligated clusters contained a high HOMO-LUMO gap regardless of size and the aluminum showed a high 3p Mulliken population. These results show ligated aluminum clusters behave according to Wade-Mingos counting rules.
| Identifer | oai:union.ndltd.org:vcu.edu/oai:scholarscompass.vcu.edu:etd-5876 |
| Date | 01 January 2017 |
| Creators | Grover, Cam J |
| Publisher | VCU Scholars Compass |
| Source Sets | Virginia Commonwealth University |
| Detected Language | English |
| Type | text |
| Format | application/pdf |
| Source | Theses and Dissertations |
| Rights | © The Author |
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