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Modeling nanotube caps: the relationship between fullerenes and caps

By Manuel Melle-Franco, Gunnar Brinkmann and Francesco Zerbetto

Abstract

We present a novel method to calculate energies of nanotube caps with different levels of accuracy and a comprehensive study of its application to the IPR caps of the (10,0) carbon nanotube. The two most stable caps for (10,0) have 42 atoms, an energy of 8.7 eV, and correspond to sections of the third most abundant fullerene, C-84. These caps are isoenergetic with a chemically unstable cap with 40 carbon atoms related to a C-80 isomer that is also chemically unstable. Energies for the other caps are between 9.3 and 10 eV. A method to calculate cap energetics with fullerenes with an error less than 3% is also presented

Topics: Chemistry, FIELD-EMISSION, WALLED CARBON NANOTUBES, DFTB METHOD, ISOMERS, STABILITY, MOLECULE, MOTIFS, C-80, C-60
Publisher: 'American Chemical Society (ACS)'
Year: 2015
DOI identifier: 10.1021/acs.jpca.5b09244
OAI identifier: oai:archive.ugent.be:7065208
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