Abstract
Chemisorption of atomic halogens (Cl, Br, and I) on the Ag (100) surface is studied by means of a cluster model. Ab initio calculations using non-empirical pseudopotentials show that the main interactions arise from s and d silver atomic orbitals with the corresponding halogen p orbitals, in agreement with UPS measurements. Vibrational frequencies for the motion perpendicular to the surface are in good agreement with those obtained at low coverage by means of a molecular dipole moment model.
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