Journal article
Reactivity and regioselectivity of aluminum nanoclusters: Insights from regional density functional theory
Journal of Physical Chemistry C, Vol.115(5), pp.1714-1723
2011
Abstract
The structure and bonding in charged and doped aluminum clusters have been investigated using Regional Density Functional Theory (RDFT). The RDFT method provides a measure of the electronic stress tensor from which it is possible to determine bond indices and electronic chemical potential. We find that the distribution of bond indices on the surface of Al12X clusters provides not only an understanding of the internal bonding and stability but also some insight into the regioselectivity observed in reactions of the clusters.
Details
- Title
- Reactivity and regioselectivity of aluminum nanoclusters: Insights from regional density functional theory
- Authors/Creators
- D.J. Henry (Author/Creator) - RMIT UniversityP. Szarek (Author/Creator) - Kyoto UniversityK. Hirai (Author/Creator) - Kyoto UniversityK. Ichikawa (Author/Creator) - Kyoto UniversityA. Tachibana (Author/Creator) - Kyoto UniversityI. Yarovsky (Author/Creator) - RMIT University
- Publication Details
- Journal of Physical Chemistry C, Vol.115(5), pp.1714-1723
- Publisher
- American Chemical Society
- Identifiers
- 991005542476007891
- Copyright
- © 2011 American Chemical Society
- Murdoch Affiliation
- Murdoch University
- Language
- English
- Resource Type
- Journal article
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- Collaboration types
- Domestic collaboration
- International collaboration
- Citation topics
- 2 Chemistry
- 2.15 Physical Chemistry
- 2.15.647 Metal Clusters
- Web Of Science research areas
- Chemistry, Physical
- Materials Science, Multidisciplinary
- Nanoscience & Nanotechnology
- ESI research areas
- Chemistry