Abstract
The energy and electronic properties of Cr ad-atoms and Crn (n = 2–9) clusters deposition on the Fe surfaces were investigated by first principles calculations. There are two kinds of modes for atom deposition approach in our calculation which are the quasi-chain deposition mode and the quasi-aggregation mode, and there exists 2-dimentional to 3-dimentional structural evolution for the cluster deposition approach. To further understand the interaction between adsorbates and substrate, the electronic density of state (DOS) and Bader charge were calculated. The results indicate that the ad-atoms have lower surface reaction activity than the clusters, and all the adsorbates can serve as the electron donator to the surface Fe atoms. Moreover, the kinetic barrier and the transition state between two kinds of deposition configurations were analyzed, suggesting that the small size Cr clusters have less energy pathways and kinetic barriers than the large size Cr clusters.
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