Density functional calculations have been performed for iron clusters with up to seven atoms. The electron-ion interaction is treated by a pseudopotential, and the large effect of core electrons on the spin configuration by modifying the exchange-correlation function. The scheme allows us to perform
Shell structure and s—p hybridization in small aluminum clusters
✍ Scribed by G. Ganteför; W. Eberhardt
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 486 KB
- Volume
- 217
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Photoelectron spectra of Al; (n = 2-20) clusters are presented. Due to the improved energy resolution and the relatively high photon energy (hv= 6.424 eV, ArF laser radiation) available in our experiment the spectra reveal the mechanism of the onset of the s-p hybridization occuring in these particles. Between Al; -Al, a mixing of the uppermost antibonding 3s derived orbital with the 3p band takes place which is observed simultaneously with the 2D-+3D structural transition predicted for Al clusters in this size range. Starting from Al, a pattern resembling an electronic shell structure is identified.
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