Title : ( Density Functional Theory of Nitrogen-doped endohedral Fullerenes )
Authors: M. R. Benam , Nasser Shahtahmassebi , Z. Zarei ,
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Abstract
The electronic properties of C60 and encapsulated N @C60 have been studied within the density functional theory (DFT) and using SIESTA code. The calculations were performed using pseudopotential and generalized gradient approximation (GGA) for the exchange correlation potential. Our calculation of the band structures and density of states (DOS), for fcc lattice, showed that the presence of the N atom in the middle of fullerene cage affects its electronic properties, specially the Highest occupied molecular orbital- lowest unoccupied molecular orbital (HOMO-LUMO) band gap. The energy band gap of N@C60 was much smaller than its value in C60 indicating the increasement in the conductivity of N@C60.
Keywords
Density functional theory; Endohedral N@C60; Energy gap
@inproceedings{paperid:1031069,
author = {M. R. Benam and Shahtahmassebi, Nasser and Z. Zarei},
title = {Density Functional Theory of Nitrogen-doped endohedral Fullerenes},
booktitle = {Proceedings of the 4th International Conference onNanostructures (ICNS4)},
year = {2012},
location = {kish, IRAN},
keywords = {Density functional theory; Endohedral N@C60; Energy gap},
}
%0 Conference Proceedings
%T Density Functional Theory of Nitrogen-doped endohedral Fullerenes
%A M. R. Benam
%A Shahtahmassebi, Nasser
%A Z. Zarei
%J Proceedings of the 4th International Conference onNanostructures (ICNS4)
%D 2012
