B40 and M@B40 (MLi and Ba) fullerenes as potential molecular sensors for acetone detection: A first-principles study

The adsorption of acetone on B40 and M@B40 (MLi and Ba) has been studied by means of density functional theory calculations. It is demonstrated that the acetone molecule can easily chemisorb on the B40 and M@B40 from physisorption states with very small energy barriers. The adsorption strength is moderate and the charge transfer between acetone and B40 (or M@B40) is apparent. Moreover, the M-doping can slightly enhance the adsorption strength. The electric conductivity of B40 (or M@B40) changes obviously due to the acetone adsorption. The recovery times for B40 or M@B40, in particular for B40 at T = 300 K are quite short, very different from NH3 or NO2 adsorbed on B40. Our results suggest that the B40 and M@B40 (MLi and Ba) can be viewed as high sensitive molecular sensors for acetone detection with short recovery time.