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Calculation of the paramagnetism of large carbon nanotubes, using a parameter-independent molecular orbital model.
- Source :
-
International Journal of Quantum Chemistry . 2008, Vol. 108 Issue 2, p257-264. 8p. 5 Charts, 1 Graph. - Publication Year :
- 2008
-
Abstract
- 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 Hückel 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. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00207608
- Volume :
- 108
- Issue :
- 2
- Database :
- Academic Search Index
- Journal :
- International Journal of Quantum Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 27542536
- Full Text :
- https://doi.org/10.1002/qua.21500