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- W2398869934 abstract "The electronic properties of C60 and encapsulated N @C60 has been studied within the Density Functional Theory (DFT) and using SIESTA code. The calculation were performed using pseudopotential and Generalized Gradient Approximation (GGA) for the exchange correlation potential. Our calculation of the band structures and DOS, for fcc lattice, show that the presence of the N atom in the middle of fullerene cage affects its electronic propertiec, specially the HOMO-LUMO band gap. The energy band gap of N@C60 is much smaller than it is value in C60 indicating increase in the conductivity of N@C60." @default.
- W2398869934 created "2016-06-24" @default.
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- W2398869934 date "2012-03-12" @default.
- W2398869934 modified "2023-09-26" @default.
- W2398869934 title "Density Functional Theory of Nitrogen-doped endohedral Fullerenes" @default.
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- W2398869934 hasPublicationYear "2012" @default.
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