Possibility of a magnetic [BN fullerene:B6 cluster]− nanocomposite as a vehicle for the delivery of dapsone

Abstract

Functionalization of a boron nitride fullerene (BNF⁻), having homo-nuclear nitrogen bonds, with a magnetic octahedral boron cluster (B₆⁻) is addressed in this work by means of density functional theory. Adsorption of the antibiotic dapsone molecule on the magnetic [BNF:B₆]⁻ nanocomposite is also studied. There is a geometric transition of the B₆⁻ cluster, from the octahedral to pyramidal pentagonal form, when it is adsorbed on the BN fullerene. The adsorption energy (−8.52 eV) reveals a strong interaction between them. The [BNF:B₆]⁻ nanocomposite exhibits electronic behavior like a conductor, intrinsic magnetism (1.0 μ_B), high polarity, and low chemical reactivity, suggesting that this functionalized fullerene is a good candidate for use as a nano-vehicle for drug delivery. Further, these quantum descriptors remain invariant when such magnetic systems ([BN]⁻ fullerene and [BNF:B₆]⁻ nanocomposite) interact with a dapsone molecule. Additionally, low chemisorption (E_ad = −0.71 and −0.75 eV, respectively) is achieved; therefore, they have practically the same technological applications as the pristine cases.