B40 borospherene is the first all-boron fullerene which has been received considerable attention in boron chemistry [1] and experimentally observed using laser vaporization in 2014 [2]. This box-like fullerene with D2d symmetry is composed of four hollow heptagons and two hollow hexagons. In present work, a theoretical study has been performed using Dmol3 program package for investigation of the adsorption of aniline on the surface of pristine and doped borospherene with Fe and Co transition metals based on density functional theory (DFT). For this purpose, different possible orientations of aniline were considered in various situations of fullerenes for investigation of the most stable configuration which is related to above of center of hexagon or heptagon rings, above of six types of nonequivalent boron atoms, the bridges of bonds and above of dopant atoms. The results reveal that aniline have been chemisorbed on the pristine B40 with significant adsorption energy. On the other hand, doping B40 with Fe and Co transition metals leads to dramatically improvement in aniline adsorption and sensitivity. These observations propose that depended to kind of dopant atoms, doped borospherene can show better adsorption or sensor applications than pristine B40 for adsorption and detection of aniline.
