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Calculation of the paramagnetism of large carbon nanotubes, using a parameter‐independent molecular orbital model
Author(s) -
Alvarez Collado J. R.
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21500
Subject(s) - paramagnetism , zigzag , unpaired electron , carbon nanotube , electron , molecular orbital , spin (aerodynamics) , chemistry , field (mathematics) , condensed matter physics , atomic physics , molecular physics , physics , materials science , quantum mechanics , molecule , nanotechnology , thermodynamics , mathematics , geometry , pure mathematics
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