Theoretical Insights into the Electronic Structures and Stability of Dimetallofullerenes M2@Ih-C80
2017
Velloth, Archana | Imamura, Yutaka | Kodama, Takeshi | Hada, Masahiko
We present a theoretical study on the structural and electronic properties of a series of neutral and anionic species of M₂@Iₕ-C₈₀ (M = Sc, Y, La, Gd, Lu). Molecular orbital analysis suggests that the unpaired electron appears on the cage for neutral M₂@Iₕ-C₈₀ (M = Y, Gd, Lu), and is governed by the level of a metal-based (interstitial) orbital. We showed that anionization is an effective means to stabilize the neutral dimetallofullerenes because of the disappearance of the unpaired electron on the cage. Our theoretical studies on the paramagnetic di-EMF reveals that a strong ferromagnetic interaction is possible for [Gd₂@Iₕ-C₈₀]⁻. We have also investigated the absorption spectra and found that the anions [M₂@Iₕ-C₈₀]⁻ with the D₂ₕ cage symmetry result in similar absorption spectra irrespective of the kinds of metals present (M = Y, La, Gd), while the absorption spectrum for [Sc₂@Iₕ-C₈₀]⁻ with the strong interaction between the Sc metal and cage, which leads to the C₂ₕ symmetry, is different from those of D₂ₕ.
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