Unveiling Structural\nVariations in Armchair-Edge Coronoids\nby Spectroscopies

This study explores\nthe electronic and vibrational properties\nof\narmchair coronoids (ACs), a unique class of polycyclic aromatic hydrocarbons\nwith varying molecular and cavity sizes. Through density functional\ntheory simulations, we investigated the X-ray photoelectron spectroscopy\n(XPS) and Raman spectra of <i>C</i>222, C114, C42, and their\nderivatives with different cavity sizes. The results reveal that band\ngaps and electronic properties of ACs can be precisely tuned by adjusting\nthe molecular and cavity dimensions. XPS spectra demonstrated shifts\nin binding energy correlating with bandgap variations, while Raman\nspectra exhibited distinct C–C stretching and breathing modes.\nNotably, the introduction of cavities led to shifts in the breathing\nmode band, providing insights into the structural identification of\nACs through Raman spectroscopy. The findings suggest that combining\nXPS and Raman spectroscopy can effectively characterize ACs, offering\na comprehensive understanding of their structure–property relationships.\nThis research lays the groundwork for future experimental and theoretical\nstudies on the potential applications of ACs in electronic materials.