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DFT Study of Fullerene Dimers
Author(s) -
Bihlmeier Angela,
Samson Claire C. M.,
Klopper Wim
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200500285
Subject(s) - fullerene , density functional theory , reactivity (psychology) , chemistry , context (archaeology) , computational chemistry , chemical physics , crystallography , organic chemistry , medicine , paleontology , alternative medicine , pathology , biology
Several [2+2] dimerization products of a fullerene C n ( n =50, 52, 54, 56, 58, 60) in its most stable form are presented and discussed. In total, 34 dimers are studied. Only symmetric C n C n dimers (no mixed products) are reported, and only dimers of the fullerenes C 50 to C 58 with bonds between C atoms in adjacent pentagons are considered. Geometries were optimized within the framework of density functional theory using the Becke–Perdew exchange‐correlation functional (BP86) in combination with an empirical dispersive energy correction, which contributes significantly to the binding energy. The results are discussed in the context of the reactivity of adjacent pentagon sites. The lateral interaction between fullerenes is found to be stronger for C 50 to C 58 than for C 60 , which is consistent with recent experimental observations. Further, the possibility of polymer formation based on the investigated [2+2] reaction is addressed.