Examining the adsorption and sensing characteristics of cytosine (CTE) on Y9N9 (Y = Al, B, Ga) nanorings using solvent effects, DFT, AIM and SERS analyses

Abstract

Nucleobases are nitrogenous biological compounds that are more significant in a range of biological and in medical applications. They are constituents of nucleotides in deoxyribonucleic acid (DNA) and ribonucleic acid (RNA). Therefore, we assessed the sensing applicability by studying the cytosine (CTE)-Y₉N₉ (Y = Al, B, Ga) nanoring interaction using density functional theory. It was evident that CTE interacted strongly with each ring. Due to charge transfer between the nanoring and CTE, a dipole moment (DM) is generated. All complexes have band gaps less than that of CTE. Complexes’ band gap energies are lower in aqueous phase and vacuum than they are in pristine rings. All complexes exhibit higher adsorption energies in solvent medium in comparison with that in vacuum. Changes in the frontier molecular orbitals (FMOs) energies of nanorings after interaction have a major impact on their electrical conductivity and work function. In addition to being an electrical sensor, the Y₉N₉ nanorings for CTE can also be utilized as a work function-based sensor. But Y₉N₉′s CTE recovery time indicates that it can be used to extract or store CTE depending on the environment. The current work can be expanded to examine the impact of Ag/Au/Cu doping using Y₉N₉ in order to examine the characteristics of drug delivery carriers and the consequence of doping. The interaction between the analyte and substrate was further studied using reduced density gradient (RDG) analysis, comparing the nature and strength of the interaction in both vacuum and aqueous medium. The observations revealed a stronger interaction in the presence of an aqueous medium, which aligns with the higher adsorption energy values.