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Research Paper

A Theoretical Structure Study Infrared Spectra of C60O Isomers Through Ab Initio Method

[+] Author and Article Information
Rashid Nizam

Department of Applied Physics, Aligarh Muslim University, Aligarhrashid.nizam@gmail.com

S. Mahdi A. Rizvi

Department of Mechanical Engineering, Aligarh Muslim University, Aligarhmahdirizvi@yahoo.com

Ameer Azam

Department of Applied Physics, Aligarh Muslim University, Aligarhazam222@rediffmail.com

J. Nanotechnol. Eng. Med 2(1), 011015 (Feb 16, 2011) (7 pages) doi:10.1115/1.4003305 History: Received July 21, 2010; Revised December 13, 2010; Published February 16, 2011; Online February 16, 2011

The infrared spectra of C60O isomers have been calculated through ab initio method. It has been observed that the simulated spectrum of one of C60O isomers is matching with the available experimental data in literature, while the other isomers are not matching so much. One can easily understand the basic physical properties of C60O by knowing of their vibration and geometric structures with their interrelation between these properties. It is found that the isomeric structures of C60O are very sensitive to electron correlation treatment with basis set that are employed. So the structure of C60O will not calculate from semi-empirical methods such as modified neglect of differential overlap (MNDO) or AM1 for more accuracy. The simulated spectra show different bands that rarely found all bands simultaneously in single experiment.

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Copyright © 2011 by American Society of Mechanical Engineers
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Grahic Jump Location
Figure 1

Schematic view of the C60O configurations corresponding to the (6), position isomer and first as well as second (5-6) position isomer. (Oxygen atoms are in red and in gray are carbon atoms in the online version of this article.)

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