Photoionization spectra and electronic structure of small iron clusters

• Published in: The Journal of chemical physics 1984-11, Vol.81 (9), p.3846-3851
• Main Authors: ROHLFING, E. A, COX, D. M, KALDOR, A, JOHNSON, K. H
• Format: Article
• Language: English
• Subjects: Atomic and molecular clusters; Atomic and molecular physics; Exact sciences and technology; Physics; Studies of special atoms, molecules and their ions; clusters
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/1.448168

Laser photoionization spectra over the range 4.5–6.5 eV have been taken for iron clusters of from 2 to 25 atoms. From the observed ionization thresholds, the cluster ionization potentials are determined and trends in I.P. vs cluster size are examined. In the case of the iron dimer, a sharp, vertical threshold is seen which places the I.P. of Fe2 at 6.30±0.01 eV. Finally, SCF Xα scattered wave molecular orbital calculations have been carried out on the iron dimer and iron trimer. These results show the importance of ferromagnetic spin polarization in the electronic structure of Fe2 and Fe3.