THEORETICAL-STUDIES OF THE BONDING OF CO TO TRANSITION-METAL ATOMS IN CLUSTER CARBONYL MOLECULES AND AT SURFACES

The localized orbital pseudopotential approach provides a computationally practical non-empirical method to calculate the electronic structure of large molecules and aperiodic systems. We describe results for CO adsorbed on transition and noble metal surfaces. Also reported are calculations for a variety of related carbonyl complexes, ranging from molecules containing a single transition metal atom up to much larger clusters. No significant differences are seen in the electronic structure for CO in terminal and bridging positions. © 1979.