The Effect of Doping Different Heteroatoms on the Interaction and Adsorption Abilities of Fullerene

Abstract

ABSTRACTDensity functional method has been employed to compare the interaction and adsorption abilities of simple and doped fullerenes with various heteroatoms (Al, B, Si, N, P, and S). Three sulfur‐containing molecules (H2S, SO2, and thiophene) were selected to study of their interactions with fullerenes. These interactions will be important in the design of new sensor, adsorption, and elimination of pollutants and chemical reactions. The calculated adsorption energies (Ead) in the gas phase and solvents (water, using the polarized continuum model) showed that all adsorbates have exothermic interaction with all fullerenes. The maximum Ead values were calculated for aluminum‐doped fullerene (AF) and nitrogen‐doped fullerene (NF), and the adsorption energies in solvent are not so different with those in the gas phase. Natural Bond Orbitals (NBO) calculations showed the complexes of AF and then boron‐doped fullerene (BF) have the highest E2 interaction energies, whereas simple fullerene (F) and phosphorus‐doped fullerene (PF) have the least E2 energies. Population analyses showed that doping by heteroatoms bearing extra electrons reduces the energy gap and this decrease is more than the decrease observed from doping by heteroatoms with electron defect. Moreover, the change in the energy gaps of the complexes, obtained from the density of states (DOSs) plots, showed that these structures could be used in sensor devices. All calculated data confirmed the better adsorption of SO2 by fullerenes versus H2S and thiophene and among all fullerenes, AF and then BF and NF are the best adsorbent for these structures.