NUMERICAL SIMULATION OF CHARGED FULLERENE SPECTRUM | Zendy

R. V. Arutyunyan | Zendy; Yuri N. Obukhov | Zendy; Petr Vabishchevich | Zendy

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NUMERICAL SIMULATION OF CHARGED FULLERENE SPECTRUM

Author(s) -

R. V. Arutyunyan,

Yuri N. Obukhov,

Petr Vabishchevich

Publication year - 2019

Publication title -

mathematical modelling and analysis

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.491

H-Index - 25

eISSN - 1648-3510

pISSN - 1392-6292

DOI - 10.3846/mma.2019.017

Subject(s) - fullerene , spectrum (functional analysis) , eigenvalues and eigenvectors , electron , hydrogen atom , matrix (chemical analysis) , piecewise , physics , basis (linear algebra) , quantum mechanics , mathematics , mathematical analysis , chemistry , geometry , chromatography , group (periodic table)

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 singleelectron 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.

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