Modification of graphenylene nanostructure as a promising material for adsorption and sensing of 5-fluorouracil: First-principles investigations

Abstract

Studies aimed at developing materials with high efficacy for detecting the anticancer drug 5-fluorouracil (5FUL) are considered essential for both environmental protection and human health. However, practical utilization of such materials requires overcoming several challenges. In this study, the adhesion behavior of 5FUL on graphenylene (GrNL), a two-dimensional carbon nanostructure, as well as on Al-modified GrNL (Al@GrNL), was investigated using density functional theory (DFT) calculations. For Al@GrNL, various adhesion sites and distances from the GrNL nanosheet were thoroughly examined. The electronic and structural properties, adhesion energies, bandgap values, and adhesion energies of different complexes were analyzed and discussed in detail. The results indicate that the six-ring site (H2) is the most favorable adhesion site for the Al atom. Adhesion energy analysis reveals a strong interaction between 5FUL molecules and Al@GrNL (Ead = −1.253 eV), whereas the interaction with pure GrNL is relatively weak. Furthermore, Al@GrNL exhibits high sensitivity to 5FUL, as evidenced by significant changes in electrical conductance and magnetic properties upon adhesion. These DFT calculations provide valuable insights into the potential of Al@GrNL as an effective chemical sensor for 5FUL detection.