First-principles Investigation of Zr, Si and V Adsorption on Ti B₂（0001） Surface

The atomic structures, adsorption properties and electronic structures of Zr, Si and V atoms on Ti B₂（0001）surface were comprehensively investigated using first-principles computational approach. The calculated results show that the adsorption energy of Zr and V is lowest at bridge 1 on the surface of Ti B₂（0001）. However, Si has the lowest adsorption energy at the hcp. Zr, Si and V undergo hybridization during adsorption on the Ti B₂（0001） surface, which is mainly due to the contribution of Zr-4d, Si-3p, V-3p and Ti-3d orbitals. The bonding between Zr-Ti, Si-Ti and V-Ti is mainly covalent bonds,the covalent bonds in descending order of strength are Si-Ti, Zr-Ti, V-Ti.