Date of Award
Master of Science
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 of endohedral fullerenes allowed us to determine the polarizability of two subsystems: the fullerene shell and the encapsulated Sc3N unit. Our results showed that the contributions to the total polarizability from the encapsulated Sc3N units are vanishingly small. Thus, the total polarizability of the endohedral fullerene is almost entirely due to the outer fullerene shell. These fullerenes are excellent molecular models of a Faraday cage.
Received from ProQuest
Bhusal, Shusil, "The Study Of The Dielectric Properties Of The Endohedral Fullerenes" (2014). Open Access Theses & Dissertations. 1206.