DOI
https://doi.org/10.25772/SGG9-JT82
Defense Date
2017
Document Type
Thesis
Degree Name
Master of Science
Department
Physics and Applied Physics
First Advisor
Shiv Khanna
Second Advisor
Marilyn Bishop
Third Advisor
Alenka Luzar
Fourth Advisor
Arthur Reber
Abstract
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.
Rights
© The Author
Is Part Of
VCU University Archives
Is Part Of
VCU Theses and Dissertations
Date of Submission
5-9-2017