Document Type
Article
Original Publication Date
2006
Journal/Book/Conference Title
The Journal of Chemical Physics
Volume
124
Issue
15
DOI of Original Publication
10.1063/1.2189218
Date of Submission
October 2015
Abstract
The electronic structure, stability, and reactivity of iodized aluminum clusters, which have been investigated via reactivity studies, are examined by first-principles gradient corrected density functional calculations. The observed behavior of Al13I−x and Al14I−x clusters is shown to indicate that for x⩽8, they consist of compact Al−13 and Al++14 cores, respectively, demonstrating that they behave as halogen- or alkaline earthlike superatoms. For x>8, the Al cores assume a cagelike structure associated with the charging of the cores. The observed mass spectra of the reacted clusters reveal that Al13I−x species are more stable for even x while Al14I−x exhibit enhanced stability for odd x(x⩾3). It is shown that these observations are linked to the formation and filling of “active sites,” demonstrating a novel chemistry of superatoms.
Rights
Jones, N. O., Reveles, J. U., Khanna, S. N., Structural, electronic, and chemical properties of multiply iodized aluminum clusters. The Journal of Chemical Physics 124, 154311 (2006). Copyright © 2006 AIP Publishing LLC.
Is Part Of
VCU Physics Publications
Comments
Originally published at http://dx.doi.org/10.1063/1.2189218