Adsorption of Acetone and Toluene on Single-Vacancy Silicene by Density Functional Theory Calculations

In this work, we investigated the adsorption mechanism of acetone and toluene on the surface of single-vacancy silicene by Density Functional Theory method with taking into account the van der Waals interaction via the optPBE-vdW functional. The potential energy surface and adsorption energy profile are obtained by using the Computational DFT-based Nanoscope tool. It is found that acetone prefers an inclined configuration while toluene favors the parallel one towards the substrate. The single-vacancy silicene maintains its metallic electronic structure after adsorption. The adsorption energies for acetone and toluene adsorptions are -0.36 eV and -0.57 eV, respectively. The Bader charge analysis shows a charge transfer of 0.17e and 0.30e for adsorption of acetone and toluene on silicene, respectively.