论文部分内容阅读
Influence of Au surfactant on the growth of Zn atom vacancies in ZnO nanostructures has been investigated by using first-principles slab calculations based on density functional theory.The adsorption of Au atoms on the Zn-terminated (0001)polar surface with a (2×2)surface unit cell is studied by using a standard supercell model.It is found that (1)the binding energies of Au atoms on (0001)-Zn increase and the most stable position of the Au atom is invariable; (2)on the (0001)surface,the preferred sites for Zn atom vacancy are on the first layer of Zn atoms; (3)Under the Au surfactant,the Zn atom vacancies become more difficult to form.
Influence of Au surfactant on the growth of Zn atom vacancies in ZnO nanostructures has been investigated by using first-principles slab calculations based on density functional theory. The adsorption of Au atoms on the Zn-terminated (0001) polar surface with a (2 × 2) surface unit cell is studied by using a standard supercell model. It is found that (1) the binding energies of Au atoms on (0001) -Zn increase and the most stable position of the Au atom is invariable; (2) on the (0001) surface, the preferred sites for Zn atom vacancy are on the first layer of Zn atoms; (3) Under the Au surfactant, the Zn atom vacancies become more difficult to form.