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- W1053240101 abstract "Generalized gradient approximation of density functional theory is used to study the geometric and electronic properties of the endohedral fullerene N 2 @C 60 . It is found that the two nitrogen atoms, in the form of N 2 molecule, is located at the center of C 60 . The bonding analysis, energy levels, density of states, and charge analysis show that the effect brought by the N 2 molecule on the electronic property of C 60 is rather small." @default.
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- W1053240101 date "2010-01-01" @default.
- W1053240101 modified "2023-09-22" @default.
- W1053240101 title "Density functional calculation on the geometric structure and electronic properties of the endohedral fullerene N2@C60" @default.
- W1053240101 doi "https://doi.org/10.7498/aps.59.1707" @default.
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