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The geometrical structures, relative stability and magnetic properties of AlnNi and AlnNi2 have been calculated under density functional theory (DFT) framework. The geometrical evolution of AlnNi clusters is capping an Al atom in the Aln−1Ni clusters, where Ni atoms locate at the center position with larger coordination number. The most energetically structures of AlnNi2 (n=1–6) clusters can be obtained...
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