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Geometric and electronic properties of the endohedral fullerene H2@C60 and its dimmer have been studied using generalized gradient approximation of density functional theory. It is found that the two hydrogen atoms exist in the form of a molecule in the center of the cage for both H2@C60 and its dimmer, and the hydrogen molecule can rotate freely at room temperature. The electronic structures of both H2@C60 and its dimmer show that the formation of hydrogen molecule only affects the energy levels below the Fermi level from -8 to -5eV, while the other energy levels and the energy gap between HOMO and LUMO hardly have any change.
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Keywords:
- geometric structure /
- electronic structure /
- density functional theory







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