Title : ( First Principle Studies of Electronic Properties of Nitrogen-doped Endohedral Fullerene )
Authors: M. R. Benam , Nasser Shahtahmassebi , Hadi Arabshahi , Z.Zarei ,
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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 Density of State(DOS), for fcc lattice, show that the presence of a Nitrogen 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 its value in C60, indicating increase in the conductivity of N@C60.
Keywords
, DensityFunctional Theory, Endohedral N@C60, Energy gap, Electonic properties.
@article{paperid:1024785,
author = {M. R. Benam and Shahtahmassebi, Nasser and Arabshahi, Hadi and Z.Zarei},
title = {First Principle Studies of Electronic Properties of Nitrogen-doped Endohedral Fullerene},
journal = {International Journal of Engineering Research and Applications},
year = {2011},
volume = {1},
number = {4},
month = {December},
issn = {2248-9622},
pages = {2127--2133},
numpages = {6},
keywords = {DensityFunctional Theory; Endohedral N@C60; Energy gap; Electonic properties.},
}
%0 Journal Article
%T First Principle Studies of Electronic Properties of Nitrogen-doped Endohedral Fullerene
%A M. R. Benam
%A Shahtahmassebi, Nasser
%A Arabshahi, Hadi
%A Z.Zarei
%J International Journal of Engineering Research and Applications
%@ 2248-9622
%D 2011
