A comparison of N2 and CO adsorption on Ru(001)

A comparison of N2 and CO adsorption on Ru(001)
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by J.J.Mortensen, Y.Morikawa, B. Hammer, and J. K. NÃ¸rskov. Z. Phys.
Chem. **198**, 113 (1997).

Abstract
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The adsorption of N2 and CO on Ru(001) has been investigated through
density functional theory calculations for the ordered (sqrt(3) x
sqrt(3))R30 structure. Calculated vibrational frequencies, geometry and
adsorption energies of the two systems agree well with experiment. We
explain the large difference in adsorption energy for the two molecules,
using a simple model involving the coupling between the Ru-d states and
the molecular 2-pi and 5-sigma states.