Using first-principles calculations, a systematic study was made of the adsorption behavior of a single molecular H2O on the Be(00•1) surface. It was found that the favored molecular adsorption site was the top site with an adsorption energy of about 0.3eV, together with the detailed electronic structure analysis, suggesting a weak binding strength of the H2O/Be(00•1) surface. The adsorption interaction was mainly contributed by the overlapping between the s and pz states of the top-layer Be atom and the molecular orbitals 1b1 and 3a1 of H2O. The activation energy for H2O diffusion on the surface was about 0.3eV. Meanwhile, the study indicated that no dissociation state existed for the H2O/Be(00•1) surface.

Adsorption and Diffusion of H2O Molecule on the Be(0001) Surface: a Density-Functional Theory Study. S.X.Wang, P.Zhang, J.Zhao, S.S.Li, P.Zhang: Physics Letters A, 2011, 375[36], 3208-12