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Numerical simulation of charged fullerene spectrum

    Rafael Arutyunyan Affiliation
    ; Yuri Obukhov Affiliation
    ; Petr Vabishchevich Affiliation

Abstract

The mathematical model of the ground state electron spectrum of a charged fullerene is constructed on the basis of the potential of a charged sphere and the spherically symmetric potential of a neutral fullerene, derived in a single-electron self-consistent field model approach. The electron spectrum is defined as the solution of the spectral problem for the one-dimensional Schrödinger equation. For the numerical solution of the spectral problem, piecewise-linear finite elements are used. The computational algorithm was tested on the analytical solution of the problem of the spectrum of the hydrogen atom. For solution of matrix spectral problems, a free library for solving spectral problems of SLEPc is used. The results of calculations of the electron spectrum of a charged fullerene C60 are presented.

Keyword : fullerene, Schrödinger equation, spectral problem, finite element method

How to Cite
Arutyunyan, R., Obukhov, Y., & Vabishchevich, P. (2019). Numerical simulation of charged fullerene spectrum. Mathematical Modelling and Analysis, 24(2), 263-275. https://doi.org/10.3846/mma.2019.017
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Mar 18, 2019
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