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Generalized gradient approximation of density functional theory is used to study the geometric and electronic properties of the endohedral fullerene N2@C60. It is found that the two nitrogen atoms, in the form of N2 molecule, is located at the center of C60. The bonding analysis, energy levels, density of states, and charge analysis show that the effect brought by the N2 molecule on the electronic property of C60 is rather small.
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Keywords:
- C60 /
- N2@C60 /
- electronic properties /
- density functional theory







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