Adsorption and diffusion of H2O molecule on the Be(0001) surface: A density-functional theory study

Using first-principles calculations, we systematically study the adsorption behavior of a single molecular H2O on the Be(0001) surface. We find that the favored molecular adsorption site is the top site with an adsorption energy of about 0.3 eV, together with the detailed electronic structure analysis, suggesting a weak binding strength of the H2O/Be(0001) surface. The adsorption interaction is mainly contributed by the overlapping between the s...