Superprismane carbon network as a sensing element for naphthylamine and toluidine molecules based on first-principles perspectives
摘要
Two of the major precursors used in the dye and chemical industries, 2-naphthylamine and o-toluidine were considered to adsorb on hydrogenated superprismane at three different orientations. Based on the formation energy of −6.245 eV/atom, the stable structure of hydrogenated superprismane was ensured; the material was further studied for its electronic properties and the electron distribution. The changes in bandgap energy, adsorption energies, charge transfer analysis, and percent adsorption energy gap were explored for hollow, parallel, and triangle orientation of 2-naphthylamine and o-toluidine on hydrogenated superprismane. The results indicate that the maximum reduction in band gap energy and increased interactions were observed for parallel site orientations. The presence of –NH2, groups in both the target molecules and –CH3 in o-toluidine, offered maximum interactions owing to π electrons of organic moieties and the dipole-dipole interactions. The results confer that the hydrogenated superprismane could efficiently adsorb 2-naphthylamine and o-toluidine molecules.