Theoretical study on pure and doped B12N12 fullerenes as thiophene sensor

Abstract

The physisorption and chemisorption of Thiophene (C4H4S) onto the B12N12, B11AlN12, and B11SiN12 fullerenes have been investigated in both gas and solvent environments by means of density functional theory calculation. We found that the higher physisorption of C4H4S in the top site of boron atom of B12N12 fullerene is − 0.14 eV (II), while in the top sites of Si and Al in B11AlN12 and B11SiN12 fullerenes were − 0.58 (VII) and − 1.08 eV (V), respectively. We believe that B11AlN12 fullerene is responsible for the increase of binding energy and reduction of the energy band gap in comparison with B11SiN12 fullerene. This data demonstrates that the increase of charge transfer and dipole moment led to the accretion of binding energy. Therefore, B11AlN12 fullerene will give additional insights of reducing sulfur contents and it also can serve as an adsorbent in the detection of the C4H4S molecule. © 2018, Springer Science+Business Media, LLC, part of Springer Nature.