Table of Contents
ISRN Condensed Matter Physics
Volume 2012, Article ID 208234, 8 pages
http://dx.doi.org/10.5402/2012/208234
Research Article

Cerium-Doped Endohedral Fullerene: A Density-Functional Theory Study

Physics Department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia

Received 15 February 2012; Accepted 29 March 2012

Academic Editors: C. Andreani, A. Cantarero, and A. Krimmel

Copyright © 2012 A. Z. AlZahrani. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

First-principles total energy calculations of the structural and electronic properties of Ce-doped fullerene have been performed within the framework of the density functional theory at the generalized gradient approximation level. Among various locations, Ce atom was found to engage with the six-fold carbon ring. The total energy is found to significantly change as the Ce atom being shifted from the center of the cage toward the edge close to the six-membered ring where the total energy reaches its local minimum. Moreover, repulsive interaction between Ce atom and the cage components turns as the adatom directly interacts with the six C atoms of the ring. The lowest-energy CeC60 geometry is found to have a binding energy of approximately 5.34 eV, suggesting strong interaction of the dopant with the cage members. Furthermore, fundamental key structural parameters and the total density of states of the optimized structure have been determined and compared with the available data.