In silico characterization of nitric oxide adsorption on a magnetic [B24N36 fullerene/(TiO2)2]− nanocomposite

Abstract

The (TiO2)2− cluster supported on an magnetic boron nitride [BN]− fullerene, re-forced with homonuclear nitrogen bonding, fullerene [BNF]− was studied using density functional theory. Mainly, adsorption of the nitric oxide, NO, molecule on the [BNF/(TiO2)2]− nanocomposite was studied. Calculations were done by means of the functional developed by Heyd-Scuseria-Ernzerhof, within the generalized gradient approximation. Quantum simulation results reveal chemical type adsorption for the (TiO2)2 anion, which is favorably done on an hexagonal face, of 5N1B composition, of the BNF surface, appearing TiN and OB bonding. The [BNF/(TiO2)2]− nanocomposite is characterized by magnetic semiconductor behavior: the HOMO–LUMO gap is of 0.93eV and it presents 1.0 magneton bohr, being similar to those of the pristine BNF and (TiO2)2 species. Low-reactivity, high polarity and low work function are attributes of this system. Chemisorption occurs for the interaction of NO with [BNF/(TiO2)2]−, carried out through the (TiO2)2 supported cluster. The increase of the polarity for the three BNF/(TiO2)2-NO, BNF/(TiO2)2 and BNF systems, suggest improvement in their dispersion as well an in their solubility in aqueous mediums. Moreover, BNF/(TiO2)2-NO presents a reduction of reactivity, as referred to that of pristine fullerene. Functionalization of fullerene systems, as exemplified by [BNF/(TiO2)2]−, open a venue for the improved transportation, with possible protection to be dissociated, of NO molecules in biological mediums.