Adsorption Locator Behavior of Polycyclic-Carbon Based Systems: Computational Optical and Dynamic Properties

Polycyclic systems such as acenaphthylene, fluoranthene, benzo[ k ]fluoranthene, and indeno[1,2,3- c , d ]pyrene were studied and their adsorption behavior on carbon-based tweezer (CT) compound was estimated. Geometrical optimization based on DFT approach was considered, and molecular electrostatic potential (MEP) was mapped for further comparison between adsorption systems. Topological analysis such as reduced density gradient (RDG) in predicting the non-covalent interactions (NCI) at the adsorption surface was studied with a color map scale to characterize each interaction type. Absorbance evaluation through TD-DFT theory was involved to describe the optical behavior before and after adsorption. Molecular dynamic simulation was studied through 100 ps for some stability comparison between studied systems where temperature results full within 1250 to 1550 K for the four adsorption systems. The interaction on the CT surface was described by performing adsorption annealing module and the adsorption process mainly depended on the planar-like geometrical system for best surface interaction. The adsorption energy parameter for some estimated models can control the strength of interaction on the surface of CT compound. A benchmark study to compare the more suitable functional for adsorption systems description was performed using CAM-B3LYP/6-311++G functional and confirmed the more precise involved method with BBSE consideration.