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Calculations of the C2 fragmentation energies of higher fullerenes C80 and C82

Author(s): Grygoriy A Dolgonos

The C2 fragmentation energies of the most stable isolated-pentagon-rule (IPR) isomers of the C80 and C82 fullerenes were evaluated with second-order Møller-Plesset (MP2) theory, density-functional theory (DFT) and the semiempirical self-consistent charge de...

Article GUID: 17588181
Title:Calculations of the C2 fragmentation energies of higher fullerenes C80 and C82
Authors:Grygoriy A Dolgonos
Link:https://pubmed.ncbi.nlm.nih.gov/17588181/
DOI:10.1007/s00894-007-0216-5
Category:
PMID:17588181
Dept Affiliation: CERMM
1 Centre for Research in Molecular Modeling (CERMM) and Department of Chemistry & Biochemistry, Concordia University, Montréal, Québec, Canada.

Description:

The C2 fragmentation energies of the most stable isolated-pentagon-rule (IPR) isomers of the C80 and C82 fullerenes were evaluated with second-order Møller-Plesset (MP2) theory, density-functional theory (DFT) and the semiempirical self-consistent charge density-functional tight-binding (SCC-DFTB) method. Zero-point energy, ionization energy and empirical C2 corrections were included in the calculation of fragmentation energies for comparison with experimental C2 fragmentation energies of the...