Why CO bonds side-on at low coverage and both side-on and upright at high coverage on the Cr(110) surface

摘要

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 large number of empty d-band energy levels in chromium, which allows the antibonding counterparts to sigma and pi donation bonds to the surface to be empty. When lying down, backbonding to CO pi sup * orbitals is enhanced. Repulsive interactions cause additional CO to stand upright at 1/4 monolyer coverage. The results confirm the recent experimental study of Shinn and Madey.