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The electronic structure of Ca@C60

✍ Scribed by L.S. Wang; J.M. Alford; Y. Chai; M. Diener; J. Zhang; S.M. McClure; T. Guo; G.E. Scuseria; R.E. Smalley

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 582 KB
Volume: 207
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)89013-8

No coin nor oath required. For personal study only.

✦ Synopsis

The electronic structure of Ca@Cso in the gas phase was probed by ultraviolet photoelectron spectroscopy (UPS) ofCa@CG. The electron affinity of Ca@C, was found to be 3.0 eV. The spectrum suggests that Ca donates its two 4s electrons to the Cm t,. LUMO. Ab initio self-consistent field Hartree-Fock calculations were performed on Ca@C@ at four different symmetries, Ib, Dud, D,, and Ch. We found that the Cs, symmetry has the lowest energy with the central Ca2+ ion 0.7 A away from the center of Cso and that Ca@&, has a 3A2 triplet electronic ground state in C5, symmetry.

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