The model of the fullerene C60 and its ions C60+, C60− pseudopotentials for molecular dynamics purposes

The model pseudopotentials of C 60 − , C 60 and C 60 + have been constructed on the base of the total electrostatic potentials obtained as a result of ab initio-based calculations. The radial distance dependence of the pseudopotential is obtained by averaging with respect to the spherical angles of...

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Veröffentlicht in:	The European physical journal. D, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 2018-11, Vol.72 (11), Article 196
Hauptverfasser:	Agapev, Kirill B., Vrubel, Ivan I., Polozkov, Roman G., Ivanov, Vadim K.
Format:	Artikel
Sprache:	eng
Schlagworte:	Applications of Nonlinear Dynamics and Chaos Theory Atomic Buckminsterfullerene Density functional theory Dependence Fullerenes Mathematical analysis Molecular Molecular dynamics Optical and Plasma Physics Physical Chemistry Physics Physics and Astronomy Pseudopotentials Quantum Information Technology Quantum Physics Regular Article Spectroscopy/Spectrometry Spintronics Topical Issue: Atomic Cluster Collisions
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