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Molecular Theory of Graphene

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Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology

Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 27))

Abstract

Odd electrons of benzenoid units and the correlation of these electrons having different spins are the main concepts of the molecular theory of graphene. In contrast to the theory of aromaticity, the molecular theory is based on the fact that odd electrons with different spins occupy different places in the space so that the configuration interaction becomes the central point of the theory. Consequently, a multi-determinant presentation of the wave function of the system of weakly interacting odd electrons is utterly mandatory on the way of the theory realization at the computational level. However, the efficacy of the available CI computational techniques is quite restricted in regard to large polyatomic systems, which does not allow performing extensive computational experiments. Facing the problem, computationists have addressed standard single-determinant ones albeit not often being aware of the correctness of the obtained results. The current chapter presents the molecular theory of graphene in terms of single-determinant computational schemes and discloses how reliable information about the electron-correlated system can be obtained by using either UHF or UDFT computational schemes.

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Acknowledgements

The author immensely appreciates fruitful discussions with I.L. Kaplan, E. Brandas, D. Tomanek. O. Ori, F. Cataldo, E. Molinary L.A. Chernozatonski who draw her attention onto different problems of the molecular theory of graphene. The author is deeply grateful to her colleagues N. Popova, V. Popova, L. Shaymardanova, B. Razbirin, D. Nelson, A. Starukhin, N. Rozhkova for support and valuable contribution into the study. A financial support provided by the Ministry of Science and High Education of the Russian Federation grant 2.8223.2013 is highly acknowledged.

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  1. Peoples’ Friendship University of Russia, Miklukho-Maklay, 6, Moscow, 117198, Russia

    E. F. Sheka

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  1. E. F. Sheka
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Correspondence to E. F. Sheka .

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  1. Department of Physical Chemistry, Åbo Akademi University, Turku, Finland

    Matti Hotokka

  2. Uppsala University Department of Quantum Chemistry, Uppsala, Sweden

    Erkki J. Brändas

  3. Laboratoire de Chimie Physique, Paris, France

    Jean Maruani

  4. Instituto de Física Fundamental, CSIC, Madrid, Spain

    Gerardo Delgado-Barrio

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Sheka, E.F. (2013). Molecular Theory of Graphene. In: Hotokka, M., Brändas, E., Maruani, J., Delgado-Barrio, G. (eds) Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology. Progress in Theoretical Chemistry and Physics, vol 27. Springer, Cham. https://doi.org/10.1007/978-3-319-01529-3_15

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