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The Study Of The Dielectric Properties Of The Endohedral Fullerenes, Shusil Bhusal
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(186), Sc3N@C98(166). Using the Voronoi and Hirschfield approaches as implemented in our NRLMOL code, we determine the atomic contributions to the total polarizability. The site-specific contributions to the polarizability …