Retention of carbon monoxide onto magnetic [BN fullerene: B6]− and [BN fullerene: C6]− nanocomposites

Abstract

The adsorption of the carbon monoxide molecules onto the magnetic [BN fullerene:B6]− and [BN fullerene:C6]− nanocomposites is analyzed by means of the density functional theory. Three nanostructures were considered to evaluate the interactions generated when molecules of CO are added until reach the saturation: magnetic pristine BN fullerene, BN fullerene functionalized with magnetic B6 and C6 clusters. For all cases, it is obtained a chemical interaction that was increasing with the number of CO molecules adsorbed. The above pristine [BNF:B6]− and [BNF:C6]− nanocomposites exhibit electronic behavior like-semiconductor; intrinsic magnetism (1.0 and 3.0 µB), high polarity, and low-chemical reactivity respect to pristine BNF; these quantum descriptors they are modified slightly when the [BN]− fullerene, [BNF:B6]− and [BNF:C6]− nanocomposites are interacting with carbon monoxide molecule, moreover high chemisorption is obtained. Therefore, it is feasible to propose these nanocomposites as CO sensors.