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Nanoscience and Nanotechnology

University of Texas at El Paso

2014

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The Study Of The Dielectric Properties Of The Endohedral Fullerenes, Shusil Bhusal Jan 2014

The Study Of The Dielectric Properties Of The Endohedral Fullerenes, Shusil Bhusal

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Dielectric response of the metal nitride fullerenes is studied using the density functional theory at the all-electron level using generalized gradient approximation. The dielectric response is studied by computing the static dipole polarizabilities using the finite field method, i.e. by numerically differentiating the dipole moments with respect to electric field. The endohedral fullerenes studied in this work are Sc3N@C68(6140), Sc3N@C68(6146), Sc3N@C70(7854), Sc3N@C70(7960), Sc3N@C76(17490), Sc3N@C78(22010), Sc3N@C80(31923), Sc3N@C80(31924), Sc3N@C82(39663), Sc3N@C90(43), Sc3N@C90(44), Sc3N@C92(85), Sc3N@C94(121), Sc3N@C96 ...