Theoretical study on the prediction of optical properties and thermal stability of fullerene nanoribbons

Abstract

In this work, we predicted two different configurations of fullerene nanoribbons (quasi-hexagonal phase (qHP) and quasi-tetragonal phase (qTP)) based on two-dimensional fullerenes, with widths of 1, 2, and 3 fullerene units, respectively. Based on first-principles calculations and ab-initio molecular dynamics (AIMD), the thermal stability and optical properties of six fullerene nanoribbons were predicted. AIMD studies indicate that wider qHP nanoribbons (qHPs) exhibit better thermal stability, while increased temperatures lead to greater instability. In contrast, qHP-3 shows the best thermal stability among the six structures. Then, the optical gap between the calculated and experimental quasi-hexagonal two-dimensional fullerenes is compared to illustrate the accuracy of the calculation. The absorption spectra of six fullerene nanoribbons were calculated and the anisotropy of light absorption was analyzed. Finally, the charge transfer modes of each excited state were visualized through electron-hole density plots. This work provides an essential theoretical foundation for understanding new all-carbon materials, specifically fullerenes.