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Role of Hydrogen in Dimerizaton of Aluminum Clusters: A Theoretical Study

Varano, A., Henry, D.J.ORCID: 0000-0002-9629-4423 and Yarovsky, I. (2011) Role of Hydrogen in Dimerizaton of Aluminum Clusters: A Theoretical Study. The Journal of Physical Chemistry A, 115 (26). pp. 7734-7743.

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We have used density functional theory to investigate how Al13 cluster dimers can be formed with or without a bridging hydrogen. We have identified several stable dimers in which 0, 1, or 2 hydrogen atoms link two bare clusters together. Each of these structures can adsorb further H atoms in atop sites on the surface of the dimer. Additional dimers were identified with 3 and 4 H atoms linking the clusters but these are only stable in the multihydrogenated form. Reaction profiles for the formation of these dimers from a range of cluster and H atom combinations indicate that the dimer structures are energetically favored over the isolated clusters. This observation may have significant implications for the design of cluster-assembled materials.

Item Type: Journal Article
Murdoch Affiliation(s): School of Chemical and Mathematical Science
Publisher: American Chemical Society
Copyright: © 2011 American Chemical Society.
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