Interaction of H2O and H2S with Cu(111) and the impact of the electric field: the rotating & translating adsorbate, and the rippled surface

The interactions of H 2 O and H 2 S monomers with Cu(111) in the absence and presence of an external electric field are studied using density functional theory. It is found that the adsorption is accompanied by a rippled pattern of the surface Cu atoms and electron accumulation on the surface Cu atoms surrounding the adsorption site. The response of the H 2 O/Cu(111) and H 2 S/Cu(111) interfaces to the external electric field is computed up to the field magnitude of 10 10 V m −1 . The results show that H 2 O rotates and translates much more with an electric field than H 2 S does. The extent of the surface deformation changes considerably with the applied electric field, which influences the translation pattern of the adsorbates. On the other hand, the rotation of the adsorbates is correlated to the dipole moment of the molecules and their adsorption energies. The interactions of H 2 O and H 2 S monomers with Cu(111) in the absence and presence of an external electric field are studied using density functional theory.