Abstract
Density functional theory calculations were employed to investigate the adsorption potential of boron carbide nanotube (BC3NT) to Acetylsalicylic acid (ASA) molecules. Also, the binding energy, electronic structure, charge transfer and nucleus independent chemical shift (NICS) analyses were carried out. It was found that perfect BC3NT could not firmly adsorb the ASA molecules. The introduction of single vacancy (SV) defects in theBC3NT lattice significantly improvedthe interaction between the ASA molecules with Ead of about −16.92 kcal/mol. Furthermore, by the adsorption of ASA molecules onto the SV-BC3NT surface, it was anticipated that the electrical conductivity of SV-BC3NT-ASA complexes was 33.28 times greater than that of perfect BC3NT. The Ead value increases dramatically as the solvent dielectric constant increases and then changes smoothly when the dielectric constant is lower than 30. Eventually, after the adsorption of ASA molecules, the magnetic properties of SV-BC3NT were considerably increased according to NICS calculations.
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