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arXiv · 1512.04841

Ab-initio modeling of an anion $C_{60}^-$ pseudopotential for fullerene-based compounds

I. I. Vrubel·R. G. Polozkov·V. K. Ivanov
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Abstract

A pseudopotential of $C_{60}^-$ has been constructed from ab-initio quantum-mechanical calculations. Since the obtained pseudopotential can be easily fitted by rather simple analytical approximation it can be effectively used both in classical and quantum molecular dynamics of fullerene-based compounds.

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I. I. Vrubel, R. G. Polozkov, V. K. Ivanov. 2015-12-15. Ab-initio modeling of an anion $C_{60}^-$ pseudopotential for fullerene-based compounds. https://doi.org/10.1140/epjd%2Fe2016-60720-x

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