Fig. 1. CUB (a), DEC (b) and ICO (c) microstructure with 923 atoms. The three clusters are a non-crystalline structure organized in shells. The DEC and CUB consist of {111} and {100} facets, and the ICO has only {111} facets.

Fig. 2. For the ICO, DEC and CUB structures, the total atomic number and percent of the surface atoms as a function of the shell number.

Fig. 3. For the Al adatoms on the surfaces of the Ni CUB₉₂₃, DEC₉₂₃, and ICO₉₂₃, the diffusion path of the adatom from the {111} facet to the {100} facet or to the {111} facet via the hopping and exchange mechanisms: (a) Hopping CUB_{{111} → {100}}; (b) Exchange CUB_{{111} → {100}}; (c) Exchange CUB_{{111} → {111}}; (d) Exchange DEC_{{111} → {100}}; (e) Hopping DEC_{{111} → {100}}; (f) Exchange DEC_{{111} → {111}}; (g) Hoping DEC_{{111} → {111}}; (h) Exchange ICO_{{111} → {111}}; (i) Hoping ICO_{{111} → {111}}. The orange balls show the Al adatoms and the gray balls show the Ni atoms.

Fig. 4. For the Al adatom on the surface of the Ni CUB₉₂₃, the system energies as a function of reaction coordinate corresponding to the diffusion path shown in Fig.3(a)-Fig.3(c): (a) {111} → {100}; (b) {111} → {111}.

Fig. 5. For the Al adatom on the surface of the NiDEC₉₂₃, the system energies as a function of reaction coordinate corresponding to the diffusion path shown in Fig.3(d)-Fig.3(g): (a) {111} → {100}; (b) {111} → {111}.

Fig. 6. For the Al adatom on the surface of the Ni ICO₉₂₃, the system energies as a function of reaction coordinate corresponding to the diffusion path shown in Fig. 3(h) and Fig.3(i).

Fig. 7. On the different substrates of Ni core, the\begin{document}$ N_{\rm Ni}^{\rm surf} $\end{document}and as functions of the deposited Al atoms at T = 300 K.

Fig. 8. Growth sequence of Al atoms growth on the ICO₉₂₃ of Fe at T = 300 k: (a) N_dep = 100; (b) N_dep = 200; (c) N_dep = 300; (d) N_dep = 400; (e) N_dep = 500. The orange and gray balls show the Al atoms and the Ni atoms, respectively.

Fig. 9. At T = 300, 500, 700 and 900 K, for the growth of Al atoms on the ICO₉₂₃ of Ni, the and as functions of the deposited Al atoms.

Fig. 10. The variation of hetero-coordination number (N_Al-Ni) with temperature, and the inset correspond to the final configuration at each growth temperature. The orange and gray balls show the Al atoms and the Ni atoms, respectively.