Defense Date


Document Type


Degree Name

Master of Science


Physics and Applied Physics

First Advisor

Shiv Khanna


Size selective reactivity has been observed in pure aluminum cluster anions as a result of Lewis acid and base pairs. Using this a starting point, the goal of this study has been to explore how reactivity is affected with the addition of one or more ligand, which may induce active sites on the surface of the metal clusters. To study this, a theoretical investigation was undertaken on Al13Ix- and Al14Iy- (x=0-2, y=2-4) and their reactivity with methanol. The hypothesis was that iodine can induce a Lewis base site on the opposite side of the cluster, which may enhance reactivity. In results that are consistent with preliminary experimental data, it was found that the Al13Ix- series has a large energy barrier with respect to the cleavage of the O-H bond of methanol. The clusters of the series act as an extremely poor Lewis acids, and as a result, these clusters are relatively inert to methanol etching. On the other hand, the Al14Iy- series has a low barrier and is expected to react rapidly with methanol. The series is found to be most reactive at an aluminum adatom that is bound to an iodine due to the iodine extracting charge from the aluminum cluster creating a strong Lewis acid site.


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Date of Submission

May 2011

Available for download on Thursday, May 13, 2021

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