Magic Numbers in Small Iron Clusters: A First-Principles Study
Journal Article
·
· Chemical Physics Letters, 613:59-63
We perform ab initio spin-polarized density functional calculations of Fen aggregates with n ≤ 17 atoms to reveal the origin of the observed magic numbers, which indicate particularly high stability of clusters with 7, 13 and 15 atoms. Our results clarify the controversy regarding the ground state geometry of clusters such as Fe5and indicate that magnetism plays an important role in determining the stability and magic numbers in small iron clusters.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1222121
- Journal Information:
- Chemical Physics Letters, 613:59-63, Journal Name: Chemical Physics Letters, 613:59-63
- Country of Publication:
- United States
- Language:
- English
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