Investigating the structure and properties of Fen clusters: a tight-binding/density functional theory study
Abstract
Combined density-functional tight-binding (DFTB) and density functional theory (DFT) calculations have been performed to investigate Fen clusters with n=2,4, 7, 10 and 13. A new single parent genetic algorithm (see Rata et al., Phys. Rev. Lett. 85, 546 (2000)) was used with the DFTB to search the cluster configuration space for candidate ground-state structures. Separate searches were conducted for different total spin states. The ten lowest-energy DFTB structures for each spin were studied further using the DFT. The performance of the DFTB model for Fe clusters will be discussed and the structures and properties of the lowest-lying structures will be presented and compared to recent experimental results.
- Publication:
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APS March Meeting Abstracts
- Pub Date:
- March 2001
- Bibcode:
- 2001APS..MARZ11003B