Electronic structures of Pd4 and P t4 clusters are studied using a model potential method in the Hartree-Fock-Xootha scheme. The lowest bound state of Pd4 is 'Bz ruising from (d'0)3d9s, while the ground state of A4 is 7B2, which comes from (ds#. Band structures of the clusters are compared with tllo
Probing the electronic structure of small iron clusters
β Scribed by Lai-Sheng Wang; Han-Song Cheng; Jiawen Fan
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 639 KB
- Volume
- 236
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
The electronic structure of small iron clusters is probed with size-selected anion photoelectron spectroscopy. The photoelectron spectra for Fe~ to Fe~6 exhibit consistently sharp features near the threshold and their spectral changes correlate well with changes of their chemical reactivity. Extended Hiickei calculations, based on body centered cubic structures for F% to Fe~6, provide a reasonable explanation of the experiment. These calculations also yield insights into the cluster magnetism and allow an interpretation of the cluster chemical reactivity based on their electronic structure.
π SIMILAR VOLUMES
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