Theoretical study of CO adsorption on FexCuy (x + y = 3) clusters and reactive activity of their carbonyl complexes

In this paper, the adsorption of CO on FexCuy (x + y = 3) clusters was studied by BPW91 method, and all conceivable geometries electronic states carbonyl complexes were explored. The results show that bimetallic tend to have higher stepwise energy than corresponding pure clusters, capacity FeCu2 with is substantially larger other complexes. bond length stretching indicated significantly weakened in Fe3(CO)6. addition, frontier molecular orbital theory used analyze effect second element ligand reactions, which also confirmed reactions are easier cluster systems. Finally, gaps HOMO LUMO explore reactive activity complexes, it found Fe2Cu(CO)1 has lower gap This suggests may be possible tune get reactions.