Vibrational analysis of fullerene hydrides using AIREBO potential

Document Type: Article

Authors

Computational Nano Mechanics Laboratory, School of Mechanical Engineering, Sharif University of Technology, Tehran, Iran

Abstract

In this paper, the vibrational properties of fullerene hydrides with the chemical formula C60H2n are investigated using a method based on the potential energy of the molecule. The potential used in this methodology is AIREBO (Adaptive Intermolecular Reactive Empirical Bond Order). Using this interatomic potential, some of the most important frequencies of the fullerene hydrides, such as the breathing mode frequency, were calculated and then analyzed. It was observed that in addition to the number of hydrogen atoms in the structure, their position on the C60 cage has a significant effect on the natural frequency corresponding to a particular mode shape. The results obtained by this method have been compared and validated with quantum mechanics and experimental observations. The simulations results demonstrate that the proposed method is capable of calculating the vibrational properties of fullerene hydrides with high precision and low computational cost.

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