A temperature-calibrated continuum model for vibrational analysis of the fullerene family using molecular dynamics simulations

•Development of a temperature-calibrated continuum model for vibrational analysis of fullerenes.•Investigation of temperature effect on the thermal expansion coefficient and elastic properties.•Using AIREBO potential to study fullerenes vibrational behavior. In the present study, a model was propose...

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Veröffentlicht in:	Applied Mathematical Modelling 2020-04, Vol.80, p.115-125
Hauptverfasser:	Nejat Pishkenari, Hossein, Golzari, Ali
Format:	Artikel
Sprache:	eng
Schlagworte:	AIREBO potential Breathing mode frequency Buckminsterfullerene Computer simulation Continuum modeling Continuum shell model Elastic properties Fullerene Fullerenes Molecular dynamics Molecular dynamics simulation Quantum mechanics Shell theory Temperature
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