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We examine the stability and properties of three Au21 cage structures, one with D3 symmetry and denoted as Au21 (D3), which is novel, and the other two with C2v symmetry. One, denoted as Au21 (C2v‐1), has been previously reported but the other, denoted as Au21 (C2v‐2), is novel. As reference Au21 structures, we also examine a sheet isomer and a compact isomer, Au21 (Cs‐Tetra), formed by adsorbing...
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