Adsorption behavior of uracil on external surface of MgO nanotubes: A new class of hybrid nano-bio materials

Abstract In this study, geometries, binding, optical and electronic features and charge-transfer characteristics of magnesium oxide nanotubes (MgONTs) interacting with uracil pyrimidine were evaluated in both vacuum and solvent (water and toluene) environments by using density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations. The binding energy of uracil was estimated to be in a range of −0.543 to −1.864 eV in vacuum, −0.347 to −1.709 eV in toluene, and −0.193 to −1.592 eV in water environments. Furthermore, the values of the binding and reaction energies are all negative meaning that the binding of uracil on MgONT is energetically favorable and the synthesis of the complex structure is possible. The results illustrate that the adsorption energy values of uracil on MgONT also follow the order of vacuum > toluene > water. Our analysis demonstrates that solvent polarity is so significant on the stability and reactivity of uracil. In contrast to vacuum and toluene environments, the dipole moment value of MgONT in water environment was significantly increased upon adsorption of uracil. Our findings illustrate that MgONT was more sensitive for detecting the uracil in vacuum environment than water and toluene environments to exploit as a biochemical sensor.