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BT = 0.1 eV. The Car-Parrinello MD simulations (28, 29) were performed either microcanonically (at low O coverages) or by rescaling the velocity of the ions to impose simulation temperatures not exceeding, on average, 800 K (at the highest coverages). Oxygen molecules were adsorbed only on one surface of the slab models, (30) and a dipole correction was included to prevent an electrostatic asymmetry in the supercell. Geometry optimizations were performed until the force components on the unconstrained atoms were less than 0.05 eV/Å. For further details, see also ref 24.
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The CoCr alloy was modeled by an hcp crystal lattice with the equilibrium lattice constant of pure Co (31) and by a 12-atom hcp-(3 Å - 2 - 3) surface unit cell. All (0001) surface supercells consisted of a slab of six stacked metal layers separated by a vacuum gap of the same thickness, in which the Cr and Co atoms were randomly arranged. The slab compositions were symmetric with respect to the slab center.
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The CoCr alloy was modeled by an hcp crystal lattice with the equilibrium lattice constant of pure Co (31) and by a 12-atom hcp-(3 Å - 2 - 3) surface unit cell. All (0001) surface supercells consisted of a slab of six stacked metal layers separated by a vacuum gap of the same thickness, in which the Cr and Co atoms were randomly arranged. The slab compositions were symmetric with respect to the slab center.
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