Abstract:In this paper, the adsorption of CO on Fe x Cu y (x + y = 3) clusters were studied by BPW91 method, all conceivable geometries and electronic states of carbonyl complexes were explored. The results show that bimetallic clusters tend to have higher stepwise CO adsorption energy than corresponding pure clusters, and the adsorption capacity of FeCu 2 (CO) 3 with CO is substantially larger than that of other carbonyl complexes. Moreover, the frontier molecular orbital theory was used to analyze the effect of the s… Show more
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