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C 28 (D 2 ): Fullerene growth mechanism
Author(s) -
Lin YingTing,
Lee ShyiLong
Publication year - 2001
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.1419
Subject(s) - fullerene , chemistry , computational chemistry , annealing (glass) , mechanism (biology) , reaction mechanism , carbon fibers , cascade , quantum chemical , chemical physics , molecule , thermodynamics , organic chemistry , materials science , physics , quantum mechanics , chromatography , composite number , composite material , catalysis
Reactions among the mono‐ to polycyclic carbon clusters have been analyzed using semiempirical AM1 and HF/6‐31G* methods. The C 28 (D 2 ) fullerene cage has been considered. Various precursors are chosen with the appropriate carbon belts. It is observed that the reactions between the precursors and the belts are essentially endoergic in nature, whereas the reactions between the stable intermediates and the final belts are exoergic. Further, the second step of the process is really akin to an annealing mechanism. Also, it has been observed that, in the annealing process, a cascade type of bond‐forming mechanism is in operation. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001