Abstract
To improve the anti-crack performance of Al-Cu alloys, the geometries, relative stability as well as growth strategies of AlnCu (n=1-9) clusters were investigated with spin polarized density functional theory: BLYP. The results reveal that the Cu atom tends to convergence aluminum clusters to close-packed structures. The average binding energies of AlnCu are slightly higher than that of AlN clusters. Local peaks of the HOMO-LUMO gaps are found at n=1, 4, 6, and 9. The reaction energies of AlnCu (n=1-2) are higher which means that AlnCu clusters are easier to react with Al clusters. Cu atom prior reacts with Al atom.
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