Cerium-Doped Endohedral Fullerene : A Density-Functional Theory Study
Author
Source
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-05-27
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
AlZahrani, A. Z.. 2012. Cerium-Doped Endohedral Fullerene : A Density-Functional Theory Study. ISRN Condensed Matter Physics،Vol. 2012, no. 2012, pp.1-8.
https://search.emarefa.net/detail/BIM-454630
Modern Language Association (MLA)
AlZahrani, A. Z.. Cerium-Doped Endohedral Fullerene : A Density-Functional Theory Study. ISRN Condensed Matter Physics No. 2012 (2012), pp.1-8.
https://search.emarefa.net/detail/BIM-454630
American Medical Association (AMA)
AlZahrani, A. Z.. Cerium-Doped Endohedral Fullerene : A Density-Functional Theory Study. ISRN Condensed Matter Physics. 2012. Vol. 2012, no. 2012, pp.1-8.
https://search.emarefa.net/detail/BIM-454630
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-454630