In Silico Investigation of BC59 Nanocage for Furan Adsorption and Single-Use Detection Potential

Abstract

Furan is a hazardous environmental and food-processing contaminant for which rapid and accessible detection methods are needed. In this theoretical density functional theory study, pristine C60 and its Band N-substituted derivatives, BC59 and NC59, were evaluated as candidate materials for furan adsorption and sensing-related applications using the B97D and ωB97X-D functionals. The two functionals produced consistent qualitative rankings for the calculated properties, with Pearson correlation coefficients greater than 0.97 and Spearman coefficients of 1.00. Among the investigated systems, BC59 exhibited the strongest calculated adsorption, with adsorption energies ranging from -34.61 to -49.44 kcal.mol-1, together with the largest adsorption-induced conductivity change and a pronounced reduction in the HOMO-LUMO energy gap. NBO analysis indicated stronger donor-acceptor stabilization in BC59@Furan, with E(2) values of up to 61.81 kcal.mol-1. QTAIM, NCI, RDG, ELF, and LOL analyses also suggested a stronger and more localized interaction at the BC59@furan interface than in the C60@Furan and NC59@Furan complexes. However, the exceptionally long predicted desorption times indicate that BC59 would not be suitable for rapidly reusable sensing applications at room temperature. Instead, it may be considered a candidate permanent adsorbent or a theoretically proposed single-use detection platform. These computational predictions represent a pre-synthesis screening step and require experimental validation before practical application.