Revealing boron adsorption on the α-Ti(0001) surface by first-principles calculations

In this work, the first-principles calculations were performed to discuss adsorption energies, electronic structures, and phase diagrams of boron atoms adsorbed on a α-Ti(0001) surface at different adsorption sites. The adsorption energy, charge transfer, and density of states of the most stable adsorption site were compared and analyzed. As the coverage increases, the adsorption energy and work function increase. After B adsorption, the internal bond length changes significantly, indicating that B adsorption on the α-Ti(0001) surface belongs to chemical adsorption. The density of states and electron density difference confirm that the interaction between B and Ti strengthens with the increase of coverage. These results provide a theoretical basis for the in-depth understanding of the reaction mechanism of B on the α-Ti(0001) surface.