Unveiling Structural Variations in Armchair-Edge Coronoids by Spectroscopies

This study explores
the electronic and vibrational properties
of
armchair coronoids (ACs), a unique class of polycyclic aromatic hydrocarbons
with varying molecular and cavity sizes. Through density functional
theory simulations, we investigated the X-ray photoelectron spectroscopy
(XPS) and Raman spectra of C222, C114, C42, and their
derivatives with different cavity sizes. The results reveal that band
gaps and electronic properties of ACs can be precisely tuned by adjusting
the molecular and cavity dimensions. XPS spectra demonstrated shifts
in binding energy correlating with bandgap variations, while Raman
spectra exhibited distinct C–C stretching and breathing modes.
Notably, the introduction of cavities led to shifts in the breathing
mode band, providing insights into the structural identification of
ACs through Raman spectroscopy. The findings suggest that combining
XPS and Raman spectroscopy can effectively characterize ACs, offering
a comprehensive understanding of their structure–property relationships.
This research lays the groundwork for future experimental and theoretical
studies on the potential applications of ACs in electronic materials.