CO adsorption on magnetic Co(0001) surface: A study of density functional theory

CO adsorption on a Co(0001) surface has been studied within ab initio density functional theory (DFT). As found experimentally, calculations confirm that CO adsorption on atop is the most favorable site at a CO coverage of 0.33 ML. The geometrical structure, vibrational and electronic structural properties are discussed in detail. Moreover, we find that the CO on atop quenches the magnetization of the substrate surface layer most significantly.