Appearance of the Bulk Motif in Al Clusters
We have performed an unbiased search for the lowest-energy structures of medium-sized aluminum clusters Al{sub n} (n=19-26) using a genetic algorithm (GA) coupled with a tight-binding interatomic potential. Structural candidates obtained from our GA search were further optimized using density functional theory. It is found that the double icosahedron is not the most stable structure for Al{sub 19} but serves as the core for Al{sub 20} and Al{sub 21}. The lowest-energy structures of Al{sub n} are found to undergo a transition to an aluminum bulk motif above Al{sub 23}. In particular, the lowest-energy structure of Al{sub 26} is almost a fragment of the bulk face-centered-cubic crystal except for the stacking fault at the bottom layer. Anion clusters were also studied.
- Research Organization:
- Ames Lab., Ames, IA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC02-07CH11358
- OSTI ID:
- 941089
- Report Number(s):
- IS-J 7328; JCPSA6; TRN: US0807285
- Journal Information:
- The Journal of Chemical Physics, Vol. 129, Issue 1; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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