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Isomeric Higher and Smaller Fullerenes: A Profound Enthalpy/Entropy Interplay

Published online by Cambridge University Press:  10 February 2011

X. Zhao ,
Z. Slanina  and
E. Ōsawa
X. Zhao
Affiliation:
Laboratories of Computational Chemistry & Fullerene Science, Department of Knowledge-Based Information Engineering, Toyohashi University of Technology, Toyohashi 441-8580, Aichi, Japan
Z. Slanina
Affiliation:
Laboratories of Computational Chemistry & Fullerene Science, Department of Knowledge-Based Information Engineering, Toyohashi University of Technology, Toyohashi 441-8580, Aichi, Japan
E. Ōsawa
Affiliation:
Laboratories of Computational Chemistry & Fullerene Science, Department of Knowledge-Based Information Engineering, Toyohashi University of Technology, Toyohashi 441-8580, Aichi, Japan
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Abstract

Computations of isomeric fullerenes are performed at semiempirical and ab initio quantum-chemical levels: C36, C72, C88. C36 fullerenes and quasi-fullerenes are computed at the SAM1 level, and then at the B3LYP/6-31G* level. Altogether 598 cages are considered. The SAM1 method is also applied to C72, i.e., the solitary isolated-pentagon-rule (IPR) structure and several non-IPR isomers. Finally, the complete set of thirty five topologically different IPR isomers of C88 is computed. In all the cases, energetics is combined with entropy contributions based on the harmonic-oscillator and rigid-rotator model. Considerable temperature effects on the relative stabilities in the systems are found. Relationships to available observed data are discussed throughout and a good agreement is found.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 593: Symposium U – Amorphous & Nanostructured Carbon , 1999 , 135
Copyright
Copyright © Materials Research Society 2000

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