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Upper panel: Density of states (DOS) around the Fermi level for adsorption at a free cluster. The excess electron in state (a) is transferred to an orbital upon adsorption. Middle panel: DOS of adsorbing either at the top or the side of a -bound . The excess electron in state (b) cannot be transferred to a pure -like orbital since the Madelung potential stabilizes it strongly in state (b). Lower panel: Changes in the electronic structure of 2D even clusters upon charging by an extra electron or attachment to the center. For clarity, all levels originating from the HOMO of the neutral cluster are taken as the energy zero. Occupancies are indicated by arrows.
DOS for the relaxed structure of neutral free, 3D , for free having the same distorted structure as the supported cluster, -supported , and at a -supported . The insets show the most relevant eigenstates of the (distorted) free cluster, as well as the state for the supported cluster. For the HOMO [labeled as (a)], projections into both vertical and horizontal planes (defined by the straight dashed lines) are shown.
Equilibrium structures for adsorption at clusters attached to a center. For , the most representative 2D and 3D isomers are shown (with the exception of , where two competing 2D structures are represented).
binding energies to free clusters (taking 2D isomers), clusters supported at a F center, and clusters supported at a center. For free clusters, binding energies are calculated with respect to the lowest-energy structure, while for supported ones they refer to the particular 2D or 3D isomer shown in Fig. 3.
: Adhesion energies of 2D isomers of clusters to a center; : cost of distorting those supported 2D isomers into 3D ones; : Binding energies of to (a) free neutral clusters, (b) free anions, (c) 2D clusters supported at a F center, (d) same for 3D isomers, (e) 2D clusters supported at a center, and (f) same for 3D isomers. All quantities in eV.
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