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Journal of Nanomaterials
Volume 2013 (2013), Article ID 451920, 8 pages
http://dx.doi.org/10.1155/2013/451920
Research Article

Thermodynamic and Theoretical Study of the Preparation of New Buckyballs from Corannulene, Coronene, and Circulene

1Applied Chemical Division, Applied Science Department, University of Technology, Baghdad, Iraq
2Ministry of Sciences and Technology, Industrial Research & Development Directorate, Industrial Applications Center, Baghdad, Iraq
3Department of Chemical and Process Engineering, Faculty of Engineering and Built Environment, Universiti Kebangsaan Malaysia, 43600 Bangi, Selangor, Malaysia

Received 29 July 2013; Revised 16 September 2013; Accepted 7 October 2013

Academic Editor: Mohammad Taghi Ahmadi

Copyright © 2013 Hasan R. Obayes et al. 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

We applied density functional theory (DFT) to study three polycyclic aromatic compounds (PAHs), corannulene, coronene, and circulene, for the preparation of twelve new buckyballs with molecular dimensions of less than a nanometer. The results showed that the corannulene molecule is bowl-shaped, the coronene molecule is planar, and the circulene molecule has a unique saddle-shaped structure. Cyclic polymerization of the three molecules can be used to prepare new buckyballs, and this process produces hydrogen molecules. The most symmetric buckyball is also the most stable based on the values of the HOMO energy levels and has the most efficient gap energy, making it potentially useful for solar cell applications.