5 years ago

Theoretical Insights into the Electronic Structures and Stability of Dimetallofullerenes M2@Ih-C80

Theoretical Insights into the Electronic Structures and Stability of Dimetallofullerenes M2@Ih-C80
Masahiko Hada, Archana Velloth, Takeshi Kodama, Yutaka Imamura
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.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b03533

DOI: 10.1021/acs.jpcc.7b03533

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