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Calculation of Fullerene Parameters by the Implemented One-Dimensional Method for Determination of Eigenvalues and Eigenfunctions in One-Dimensional Clusters of Planar, Cylindrical, and Spherical Geometry

  • Theoretical Inorganic Chemistry
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Abstract

The eigenvalues and eigenfunctions for clusters with planar, cylindrical, and spherical geometry with arbitrary potential energy profiles were calculated by means of an implemented algorithm. The results of numerical and analytical solutions for clusters of various geometry were compared. The proposed algorithm for determination of cluster eigenvalues and eigenfunctions shows a power law rate of convergence of the solution towards the target eigenfunction coinciding with the rate of convergence in the modified Wielandt method. This algorithm was used to calculate the geometrical potential of giant fullerene as a function of radius for the state with l = 0. The numerical results are in good agreement with the theoretical results.

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Authors and Affiliations

  1. Snezhinsk Physics and Technology Institute, National Research Nuclear University MEPhi, Snezhinsk, 456776, Russia

    N. V. Yudina & N. R. Sadykov

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  1. N. V. Yudina
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  2. N. R. Sadykov
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Yudina, N.V., Sadykov, N.R. Calculation of Fullerene Parameters by the Implemented One-Dimensional Method for Determination of Eigenvalues and Eigenfunctions in One-Dimensional Clusters of Planar, Cylindrical, and Spherical Geometry. Russ. J. Inorg. Chem. 64, 98–107 (2019). https://doi.org/10.1134/S0036023619010212

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  • DOI: https://doi.org/10.1134/S0036023619010212

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