Borophene as an carrier for mercaptopurine drug: electronic study via density-functional theory computations

This paper studied MP-B₃₆ interactions through DFT. MP molecules were observed to have a substantial tendency to be adsorbed through their N heads onto B₃₆ at its edge, based on large adsorption energy values. The B atoms at the edges of B₃₆ nanosheets showed higher reactivity than the internal B atoms toward MP. The electronic properties changed upon MP adsorption. The MP-B₃₆ configurations of the highest stability underwent an energy gap reduction of 11-47%. Natural bond orbital (NBO) analysis and molecular electrostatic potential (MEP) analysis were used to evaluate the MP-B₃₆ interaction.

The configurations were subjected to geometric optimization at the TPSSH/6-31 + G(d) level of theory, at which frequency analysis was carried out to evaluate the stationary points. These configurations were neutral (Q = 0). The electronic properties of MP dramatically changed upon its interaction with B₃₆ nanosheets. The stable configurations underwent an energy gap reduction, suggesting a chemical signal. The MP molecules were observed to be effectively adsorbed onto the B₃₆ edge within aqueous phases. The MP-B₃₆ configurations were estimated to have relatively large dipole moments. This demonstrated that MP-B₃₆ systems were soluble and dispersed within solar media (e.g., water). It was concluded that B₃₆ nanosheets could serve as efficient MP carriers in nanomedical drug delivery applications.