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Taking Au38 as a prototype, hollow cages with different arrangements and those stuffed by a different number of atoms have been studied by using the scalar relativistic density functional theory. The global minimum structures of Au 38i (i = 0, ±1) are found to exhibit low symmetry core-shell structures: Au38 and Au 38− feature a four-atom tetrahedral core and Au 38+ possesses a six-atom octahedron...
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