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Density functional study on geometry and electronic structure of [email protected]

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
327
Identifiers
DOI: 10.1016/s0009-2614(00)00887-3
Disciplines
  • Mathematics

Abstract

Abstract We investigate the geometry and the electronic structure of [email protected] 60 by the scalar relativistic full-potential linear-combination-of-atomic-orbitals method based on the density functional theory within the local-spin-density approximation. It is found that the reaction Eu+C 60 → [email protected] 60 is exothermic with the reaction energy of about −3 eV. Eu is placed at about 1.2 Å away from the center of the C 60 cage. Two 6s electrons in Eu are transferred to the lowest-unoccupied-molecular orbitals of C 60 while seven 4f electrons remain in Eu. The Eu atom in [email protected] 60 thus exists as Eu 2+.

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