A stable hollow AuSi cage with I symmetry has been predicted using first-principles density functional theory. The stability of the cage-like AuSi structure is verified by vibrational frequency analysis and molecular dynamics simulations. A relatively large highest occupied molecular orbital-lowest unoccupied molecular orbital gap of 1.057 eV is found. Electronic structure analysis shows that clearly p-d hybridizations between Si atoms and Au atoms are of great importance for the stability of AuSi cage. The cage-like AuSi structure may have potential applications in semiconductor industry and microelectronics.

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