Abstract
An atom superposition and electron delocalization molecular orbital study of CO adsorption on the Cr(110) surface shows a high coordinate lying-down orientation is favored. This is a result of the destabilization and emptying of the antibonding counterparts to σ and π donation bonds. When lying down, backbonding to CO π ∗ orbitals is enhanced, which contributes to the stability of this orientation. Repulsive interactions cause additional CO to stand upright at > 4 1monolayer coverage. Our results confirm the recent experimental study of Shinn and Madey.
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