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 proposed to determine the elastic properties of the family of fullerenes at different temperatures (between 300 and 2000 K) using a combination of molecular dynamics simulation and continuum shell theory. The fullerenes molecules examined here are eight spherical fullerenes, including C60, C80, C180, C240, C260, C320, C500, and C720. First, the breathing mode frequency and the radius of gyration of the molecules were obtained at different temperatures by molecular dynamics simulations using AIREBO potential. Then, these data were used in a continuum model to obtain the elastic coefficients of these closed clusters of carbon in terms of temperature changes. As another result of this paper is finding a nearly linear relationship between the changes in radius and breathing mode frequency of molecules versus temperature variations. Validation of the results was accomplished by comparing the results with the available laboratory as well as quantum mechanics results.