Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 108, Issue 2, Pages 257-264Publisher
WILEY
DOI: 10.1002/qua.21500
Keywords
Huckel; spin; densities; paramagnetism; nanotubes
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A previous self-consistent field molecular orbital method, able to describe systems having a large number of unpaired electrons, n, is reviewed and improved. This method is applied to the study of paramagnetism in large (1,000-16,000 atoms) zigzag carbon nanotubes, represented by their n values. The computational scheme is based on the Huckel neglect differential overlap approach. It is shown that dependence of n on the semiempirical parameters is very small, and so they can be removed from the calculation. Enhancement of the paramagnetism (increase of n), by use of a strong external magnetic field, is also studied. Finally, the dependence of the Fermi one-electron potential energies and the spin atomic densities on both the parameters and the shape of the nanotubes is analyzed. (C) 2007 Wiley Periodicals, Inc.
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