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- W2079178807 abstract "Abstract Various structural possibilities for Al n Cu neutral isomers were investigated using B3LYP/6-31+G(d) methods. Our calculations predicted the existence of a number of previously unknown isomers. Al n Cu ( n =2–7) neutral clusters favor to form cage-like structures. The Cu atom prefers to locate outside of cage-like structures in this series. Atomization energies per atom for Al n Cu ( n =2–7) have the same trend as the binding energies per atom for Al n ( n =3–8) clusters. The stabilization energy reveals that Al 3 Cu and Al 6 Cu are the relatively most stable structures in the Al n Cu ( n =2–7) clusters." @default.
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- W2079178807 date "2005-11-01" @default.
- W2079178807 modified "2023-09-27" @default.
- W2079178807 title "First principles study of the structures, electronic states and stabilities of AlnCu (n=2–7) clusters" @default.
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- W2079178807 doi "https://doi.org/10.1016/j.theochem.2005.08.002" @default.
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