DOI
https://doi.org/10.25772/HXS8-TA19
Defense Date
2019
Document Type
Thesis
Degree Name
Master of Science
Department
Physics and Applied Physics
First Advisor
Dr. Shiv N. Khanna
Abstract
We have investigated the size-dependent stability and structure of benzene, aluminum-benzene, and vanadium-benzene clusters. Motivated by gas-phase experimental studies performed by an experimental collaborator, we have used first-principle electronic structure methods to identify the structure of Al+(Bz)n, V+(Bz)n, and Bzn clusters. Our studies reveal that cationic aluminum-benzene clusters have a magic number of 13, and that its high stability may be understood by analyzing the structure of the cluster. We also investigate the structure of vanadium-benzene clusters which have a magic number of 2. Here I examine the benzene-cation and benzene-benzene interactions that lead to these magic numbers, as well as their geometric shell structures and their formation/solvation.
Rights
© Daniel P. Rabayda
Is Part Of
VCU University Archives
Is Part Of
VCU Theses and Dissertations
Date of Submission
5-7-2019