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

2); (2) Science Institute; Iceland (3) Peter the Great Saint-Petersburg Polytechnic University; I. I. Vrubel (1); Reykjavik; R. G. Polozkov (1; Russia; Russia); St. Petersburg; University of Iceland

arxiv: 1512.04841 · v1 · pith:UN7HDDZVnew · submitted 2015-12-15 · ⚛️ physics.atm-clus

Ab-initio modeling of an anion C₆₀^- pseudopotential for fullerene-based compounds

I. I. Vrubel (1) , R. G. Polozkov (1 , 2) , V. K. Ivanov (3) ((1) ITMO University , St. Petersburg , Russia , (2) Science Institute , University of Iceland

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Reykjavik Iceland (3) Peter the Great Saint-Petersburg Polytechnic University Russia)

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classification ⚛️ physics.atm-clus

keywords pseudopotentialab-initiocompoundsfullerene-basedanalyticalanionapproximationbeen

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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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Ab-initio modeling of an anion C₆₀^- pseudopotential for fullerene-based compounds

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