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| - Density Functional Theory Study of Co, Rh, and Ir Atoms Deposited on the α-Al2O3(0001)Surface
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| - Spin polarized density functional theory based calculations within the GGA/PW91 exchange-correlationfunctional have been carried out to investigate the interaction of Co, Rh, and Ir atoms with the Al-terminatedα-Al2O3(0001) surface at 1/3 ML coverage. A periodic supercell approach has been used and two possiblespin states of the adsorbed metal atoms have been considered. The predicted adsorption energies follow theorder Ir ≈ Co > Rh and it is found that, independently of the spin state and of the relaxation of the oxidesubstrate, the preferred sites for the adsorption of these metals always involve interaction with surface oxygenatoms. The three transition metal atoms prefer to bind the surface at the 3-fold hollow oxygen sites althoughfor Co the interaction on top of an oxygen adsorption site is practically equivalent. For the three transitionmetal atoms adsorption on top of the outermost surface aluminum atoms is clearly unfavorable. Explicitconsideration of the spin polarization effects is important since Co and Ir maintain the number of unpairedelectrons as in the free atoms whereas a spin quenching is observed for Rh. Metal adsorption is accompaniedby some reduction of the substrate leading to a large surface relaxation mainly involving a displacement ofthe outermost aluminum layer.
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