Adsorption on Clusters
We present results of our studies of adsorption of Li, Na, Mg, Al, Si, P, S and CI atoms on AI7 and AI13 clusters using the ab initio molecular dynamics method. We find a large variation in the binding energy of Li, Na, Mg and CI with the cluster size. In the case of CI on Al7, even the site to site variation in the binding energy is ≈ 1 eV which is much higher than normally found on semi-infinite surfaces. Silicon reconstructs both the clusters and induces covalency in Al-Al bonds. We compare our results with those on Al surfaces and discuss the adsorption behaviour in terms of the superatom-atom interactions where Al7 behaves like an alkali type superatom while, Al13, a halogen.
KeywordsBinding Energy High Occupied Molecular Orbital Adsorption Behaviour Molecular Dynamic Method Alkali Atom
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