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- Title
Structures and electronic properties of stoichiometric hydrogenated aluminum clusters.
- Authors
Yao, C. H.; Zhao, S. F.; Li, J. R.; Mu, Y. W.; Wan, J. G.; Han, M.; Wang, G. H.
- Abstract
The lowest-energy geometries and electronic-structure properties have been obtained for AlH (n=1-10) clusters within the density-functional theory using the generalized gradient approximation for the exchange correlation potential. The resulting geometries show that the hydrogen atoms tend to occupy outside positions and no hollow positions are found. The subunit Al of AlH (n=1-5) have little distortion, in comparison with corresponding pure Al cluster, whereas the subunit Al have large distortion from n=6. The stability has been investigated by analyzing the binding energy per atom and the second difference in energy, indicating that AlH exhibit higher stability than others. The bonding property has been analyzed by calculating the Mulliken charges and Al-H distances. The calculated energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital (HOMO-LUMO), the vertical ionization potential, and the vertical electron affinity also confirm that AlH is a stable cluster. The density of states (DOS) shows that AlH exhibit changes from molecular-like (AlH) to band-like structure (AlH) as n increases.
- Subjects
STOICHIOMETRY; PHYSICAL &; theoretical chemistry; LIGHT metals; CONSTITUTION of matter; DENSITY
- Publication
European Physical Journal D (EPJ D), 2010, Vol 57, Issue 2, p197
- ISSN
1434-6060
- Publication type
Article
- DOI
10.1140/epjd/e2010-00022-y