Spin Effects in sp2 Nanocarbons in the Light of Unrestricted Hartree-Fock Approach and Spin-Orbit Coupling Theory

Conference paper
First Online:
Part of the Progress in Theoretical Chemistry and Physics book series (PTCP, volume 30)

Abstract

The paper presents the first reference to the post factum similarity of nonrelativistic unrestricted Hartree-Fock formalism and Dirac-Fock spin-orbit theory when applying for the consideration of spin effects characteristic for sp 2 nanocarbon open-shell molecules (fullerenes, carbon nanotubes, and graphene). The origin of the similarity as well as interchangeability of the approaches when determining either UHF or SOC peculiarities and parameters are discussed.

Keywords

Unpaired Electron Spin Effect Density Matrix Renormalization Group Molecule Atom Spin Contamination 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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Notes

Acknowledgements

The author greatly appreciate fruitful and stimulating discussions with V. Sheka, E. Rashba, J. Karwowski, R. Hoffmann, I. Mayer, E. Orlenko, P. D’yachkov, S. I. Vinitski, A. Gusev, Yu. P. Rybakov, E. Brändas, M. Nacimento, and D. Mukherjee. A particular gratitude to L. Gross, L. Buchinsky and S.V. Demishev for kind permition to use experimental data at own discretion. The work was performed under financial support of the Peoples’ Friendship University of Russia, grant: 022,203-0-000.

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Copyright information

© Springer International Publishing AG 2017

Authors and Affiliations

  1. 1.Theoretical Physics and Mechanics DepartmentPeoples’ Friendship University of RussiaMoscowRussia

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