Adsorption and possible dissociation of glucose by the [BN fullerene-B6]− magnetic nanocomposite. In silico studies

Abstract

The adsorption, activation and possible dissociation of the glucose molecule on the magnetic [BN fullerene-B6]− system is performed by means of density functional theory calculations. Three models of magnetic nanocomposites were inspected: i) pristine BN fullerene, BN fullerene functionalized with a magnetic B6 cluster which generates two structures: ii) pyramidal (P) and iii) triangular (T). Chemical interactions of glucose appear for all these cases; however, for the BNF:B6(T)—glucose system, the interaction generates an effect of dissociation on glucose, due to the magnetic effects, since it has high spin multiplicity. The latter nanocomposite shows electronic behavior like-conductor and like-semi-conductor for the P and T geometries, respectively. Intrinsic magnetism associated to values of 1.0 magneton bohr (µB) for the pyramidal and 5.0 µB for the triangular structure, high polarity, and low-chemical reactivity are found for these systems. These interesting properties make these functionalized fullerenes a good option for being used as nano-vehicles for drug delivery. These quantum descriptors remain invariant when the [BN]−fullerene and [BNF:B6 (P) or (T)]− nanocomposites are interacting with the glucose molecule. According to the determined adsorption energy, chemisorption regimes occur in both the phases: gas and aqueous medium.