Journal article
Performance of numerical basis set DFT for aluminum clusters
The Journal of Physical Chemistry A, Vol.112(40), pp.9835-9844
2008
Abstract
We have investigated and compared the ability of numerical and Gaussian-type basis sets combined with density functional theory (DFT) to accurately describe the geometries, binding energies, and electronic properties of aluminum clusters, Al12XHn (X = Al, Si; n = 0, 1, 2). DFT results are compared against high-level benchmark calculations and experimental data where available. Properties compared include geometries, binding energies, ionization potentials, electron affinities, and HOMO-LUMO gaps. Generally, the PBE functional with the double numerical basis set with polarization (DNP) performs very well against experiment and the analytical basis sets for considerably less computational expense.
Details
- Title
- Performance of numerical basis set DFT for aluminum clusters
- Authors/Creators
- D.J. Henry (Author/Creator)A. Varano (Author/Creator)I. Yarovsky (Author/Creator)
- Publication Details
- The Journal of Physical Chemistry A, Vol.112(40), pp.9835-9844
- Publisher
- American Chemical Society
- Identifiers
- 991005542076107891
- Copyright
- © 2008 American Chemical Society
- Murdoch Affiliation
- Murdoch University
- Language
- English
- Resource Type
- Journal article
Metrics
41 Record Views
InCites Highlights
These are selected metrics from InCites Benchmarking & Analytics tool, related to this output
- 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