Boron–Carbon–Nitride Sheet as a Novel Surface for Biological Applications: Insights from Density Functional Theory

[Image: see text] Understanding the interaction between nanoscale materials and nucleobases is essential for their use in nanobiotechnology and nanomedicine. Our ab initio calculations indicate that the interaction of nucleobases [adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U)] with boron–carbon–nitride (BCN) is mainly governed by van der Waals interactions. The adsorption energies, ranging from −0.560 to −0.879 eV, decrease in the order of G > A > T > C > U, which can be attributed to π–π interactions and different side groups of the nucleobases. We found that anions (N and O atoms) of nucleobases prefer to stay on top of cation (B) of the substrate. The results also showed that BCN exhibits superior binding strength than graphene and boron–nitride-based materials. We also found that upon adsorption, the fundamental properties of BCN and nucleobases remains unaltered, which suggests that BCN is a promising template for self-assembly of nucleobases.