Structural, electrical and optical properties of C20 and C60 oligomers as a model of nanowires composed of them
摘要
This study provides a comprehensive theoretical investigation of the nonlinear structural, electronic, and optical properties of oligomeric systems made of C20 and C60 fullerenes, which serve as model systems for fullerene-based carbon nanowires. DFT calculations were employed to perform full-scale geometric optimizations and evaluate key electronic properties. The computational results showed that dimers, trimers, and tetramers formed from C20 and C60 fullerenes are well stable. It was also shown that the extension of the fullerene-containing chains leads to a significant reduction in the HOMO-LUMO energy gap, which is accompanied by an increase in the density of electronic states near the Fermi level - indicating an increase in charge transport capabilities. Nonlinear optical analyses reveal significant improvements in first-order and superpolarizabilities for the extended and hybridized configurations, highlighting their potential application in future nano-optoelectronic and photonic applications. These results provide insights for the rational design of nanostructured materials with tailored physicochemical properties.