Abstract
Theoretical studies on the electronic structure and stability of neutral and anionic Ti-doped sodium clusters have been carried out to examine the role of electronic and geometric shells on the physical and chemical behavior. Our studies delineate the effect of the filling of atomic electronic states, electronic shells in a two- and three-dimensional confined electronic gas, and the completion of geometrical shells on the energetic stability and chemical reactivity. In particular, a TiNa9 cluster is shown to be marked by a filled 1S2 1P6 super shell, and a half-filled atomic electronic d-level on the Ti atom, with the composite closure leading to a magnetic superatom.
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