Lauric acid adsorption on specific boron nitride fullerenes and the chemical influence of homonuclear bonds: a theoretical approach

Abstract

In the present work, the interaction between the B₁₂N₁₂, B₁₂N₁₂-16_Hm, B₂₃N₅ and B₄₇N₅₃ fullerenes and lauric acid is analyzed. We perform in silico calculations at the Kohn–Sham scheme within the framework of density functional theory using the HSEh1PBE/6-31G(d) level of theory, in order to evaluate the adsorption of lauric acid on neutral [B₁₂N₁₂ (pristine), B₁₂N₁₂-16_Hm (Hm = homonuclear bonds), and B₄₇N₅₃] and anionic fullerenes [B₂₃N₅]. The neutral systems present adsorption energy values in the range from −0.98 eV up to −2.26 eV, indicating a chemisorption generated between the oxygen atom of the lauric acid and a boron of the fullerenes. According to the quantum parameters, most systems are stable and could improve their solubility when complexes are formed with lauric acid. Also, the whole set of systems exhibits re-distribution and transfer of charge, which helps to stabilize them. In general, B₁₂N₁₂, B₁₂N₁₂-16_Hm, and B₄₇N_53g present good performance to adsorb lauric acid, and they may be proposed as nanovehicles to transport this particular molecule in biological applications and so on.