A DFT study on electronic and optical properties of aspirin-functionalized B12N12 fullerene-like nanocluster

Abstract

In this work, the interaction of an aspirin (AS) molecule with the external surface of a boron nitride fullerene-like nanocage (B12N12) is studied by means of density functional theory (DFT) calculations. Equilibrium geometry, electronic properties, adsorption energy and thermodynamic stability are identified for all of the adsorbed configurations. Four stable configurations are obtained for the interaction of AS molecule with the B12N12 nanocage, with adsorption energies in the range of −10.1 to −37.7 kcal/mol (at the M06-2X/6-31 + G** level). Our results clearly indicate that Al-doping of the B12N12 tends to increase the adsorption energy and thermodynamic stability of AS molecule over this nanocage. We further study the adsorption of AS over the B12N12 and B11N12Al in the presence of a protic (water) or aprotic (benzene) solvent. It is found that the calculated binding distances and adsorption energies by the PCM and CPCM solvent models are very similar, especially for the B12N12 complexes. According to time-dependent DFT calculations, the Al-doping can shift estimated λ max values toward longer wavelengths (redshift). Solvent effects also have an important influence on the calculated electronic absorption spectra of AS-B12N12 complexes.