Unravelling the impact of oily alkane molecules on the optical properties of the calcite(10.4) surface

Abstract

For a variety of commercial and environmental applications, including oil production, CO₂ storage, and contaminant treatment, the endurance of organic molecules on calcite surfaces is of interest. In this study, we have examined the effects of adsorption of dodecane molecules on the structural, energetic, electronic, and optical properties of the calcite(10.4) surface using density functional theory (DFT) and time-dependent DFT. We demonstrate that dodecane molecules prefer to align themselves parallel to the calcite(10.4) surface and that the nature of their interaction is predominantly ionic. We also notice intriguing modifications in the photoabsorption spectra. The findings of this study suggest that the characteristics of calcite can be influenced by organic molecules that have been adsorbed from the environment.