Molecule-Adsorbed Topological Insulator and Metal Surfaces: A Comparative First-Principles Study

We compare electronic structure characteristics of three different kinds of benzene-adsorbed (111) surfaces: that of Bi2Te3, a prototypical topological insulator, that of Au, a prototypical inert metal, and that of Pt, a prototypical catalytic metal. Using first-principles calculations based on dispersion-corrected density functional theory, we show that benzene is chemisorbed on Pt, but physisorbed on Au and Bi2Te3. The adsorption on Bi2Te3 is...