First principles studies on the interaction properties of anthracene, fluoranthene, and phenanthrene on hydrogenated TE-C36 carbon network

The current work aims to theoretically develop a carbon-based probe for the detection of three polyaromatic hydrocarbons, anthracene, fluoranthene, and phenanthrene. A stable structure of hydrogenated TE-C36 carbon framework was established using density functional theory, and the adsorption characteristics of anthracene, fluoranthene, and phenanthrene on that carbon framework are investigated systematically. The study explores both parallel and valley configurations of these hydrocarbons to understand their stability, charge transfer, and electronic properties. The band structure and PDOS studies reveal that the parallel configurations lead to significant modifications in the electronic properties of hydrogenated TE-C36 nanosheets, resulting in lower band gaps and enhanced conductivity. The outcome suggests that TE-C36 nanosheet is a suitable base material to detect the presence of anthracene, fluoranthene, and phenanthrene in the vicinity.