Atomic bonding of neutral and cationic Mn clusters View Full Text


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Article Info

DATE

1993-03

AUTHORS

N. Fujima, T. Yamaguchi

ABSTRACT

By using the spin-polarized DV-Xα-LCAO method, electronic states of neutral and cationic MnN clusters (N=2∼5) are calculated to study atomic bonding of Mn clusters. For the neutral Mn2 cluster, the equilibrium interatomic distance is much larger than that of the bulk crystal. The 3d-derived states are nearly half-filled, and the 4s-derived states are almost fully occupied,i.e. the electronic configuration is close to that of the isolated atom. These indicate that the Mn2 cluster is bound by the van der Waals force. The same situation is true for the larger neutral clusters while the equilibrium interatomic distance becomes smaller and thes-d mixing becomes larger. For the cationic clusters, the behaviors tend to become metallic. The equilibrium interatomic distances are smaller and thes-d mixings are larger than those of the corresponding neutral clusters. However, the Mn2+ and Mn4+ clusters still remain the van der Waals characters. Contrary to these clusters, the Mn5+ cluster, whose interatomic distance is smaller than that of the bulk crystal, shows strong metallic bonding. These results seem to correspond to the magic number observed on the mass spectroscopy of cationic Mn clusters. More... »

PAGES

150-152

References to SciGraph publications

  • 1991-03. Magic numbers in sims of Mn similar to those of charged Ar clusters in ZEITSCHRIFT FÜR PHYSIK D ATOMS,MOLECULES AND CLUSTERS
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