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We have performed DFT-GGA periodic calculations for Cl/MgO(100). Chlorine is an example of electron-acceptor radical adsorbate. The adsorption on a perfect stoichiometric surface (one atom per unit cell) takes place at the O site. It is weak and explained by a three-electron interaction, preserving the radical character. The adsorption on the oxygen-defective surface is much stronger, Cl being bound...
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