Journal article
Role of Hydrogen in Dimerizaton of Aluminum Clusters: A Theoretical Study
The Journal of Physical Chemistry A, Vol.115(26), pp.7734-7743
2011
Abstract
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.
Details
- Title
- Role of Hydrogen in Dimerizaton of Aluminum Clusters: A Theoretical Study
- Authors/Creators
- A. Varano (Author/Creator)D.J. Henry (Author/Creator)I. Yarovsky (Author/Creator)
- Publication Details
- The Journal of Physical Chemistry A, Vol.115(26), pp.7734-7743
- Publisher
- American Chemical Society
- Identifiers
- 991005542350307891
- Copyright
- © 2011 American Chemical Society.
- Murdoch Affiliation
- School of Chemical and Mathematical Science
- Language
- English
- Resource Type
- Journal article
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InCites Highlights
These are selected metrics from InCites Benchmarking & Analytics tool, related to this output
- Collaboration types
- Domestic collaboration
- Citation topics
- 2 Chemistry
- 2.15 Physical Chemistry
- 2.15.647 Metal Clusters
- Web Of Science research areas
- Chemistry, Physical
- Physics, Atomic, Molecular & Chemical
- ESI research areas
- Chemistry