The structural, bonding, and superhalogen properties of Au4X4−/0 (X = F, Cl, Br, and I) clusters were investigated by density functional theory calculations. Our results found that Au4F4−, Au4Cl4−, and Au4Br4− have similar cyclic arrangements, spectral, and superhalogen features, and Au4I4− has a D4h symmetric planar ring-like structure, while Au4X4 neutrals all adopt a D2d symmetric quasi-planar eight-membered ring. Bond lengths, Wiberg bond orders, molecular orbital, ELF, and PDOS analyses suggest that the Au–I and Au–Au bonding in Au4X4−/0 are weak involving both covalent and ionic contributions. The nucleus-independent chemical shift, aromatic stabilization energy, and multicenter bond index calculations suggest that Au4I4− has significant aromaticity.