  Our ab initio calculations of CO adsorption on several low and high miller
index surfaces of Cu show that the adsorption energy increases as the
coordination of the adsorption site decreases from 11 to 6, in qualitative
agreement with experimental observations. On each surface the adsorption energy
is also found to decrease with increase in coverage, although the decrement is
not uniform. Calculated vibrational properties show an increase in the
frequency of the metal-C mode with decrease in coordination whereas no such
effect is found in the frequency of the CO stretch mode. Examination of the
surface electronic structure shows a strong local effect of CO adsorption on
the local density of state of the substrate atoms. We also provide some
energetics of CO diffusion on Cu(111) and Cu(211).
