By means of Density Functional Theory (DFT) based calculations, we have elucidated the interactions between five nucleobases and three nanotubes, namely: CNT, BNNT and SiCNT. The energetics and equilibrium geometries have been calculated within the framework of revPBE method in combination with third version of Grimme’s atom pair-wise dispersion corrections with Becke-Johnson damping (D3BJ). The obtained results in terms of adsorption energy values and geometrical parameters suggest that the overall interactions are divided into two parts: non-covalently and covalently bonded systems as the nucleobases are physisorbed onto the surface of CNT and BNNT (Eads ranges from −0.57 to −0.76 eV and −0.54 to −0.78 eV for CNT and BNNT complexes, respectively) while the type of interactions between nucleobase molecules and SiCNT has been found to be of covalent type with the Eads ranging from −0.61 to −1.8 eV. Moreover, the empirical dispersion corrections have been found to play crucial roles in obtaining reliable geometries and adsorption energy values for the non-covalently bonded systems. The role of solvation on the overall interactions has also been explored using the COSMO model within a media with dielectric constant of 78.39 which resembles the water environment and the results revealed that the interaction strength showed a decreasing trend with increasing the polarity of the system. Considering the adsorption energy differences between each nucleobase and the nanotubes, the SiCNT showed promising performance in differentiating between the nucleobase molecules and exhibited the highest affinity to be biofunctionalized in comparison to other nanotubes. The findings of the present work would be very useful for understanding the underlying phenomena behind the interface interactions and would aid future experimental investigations in the fields of biotechnology and materials science
