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A systematic density functional theory and wave function theory investigation on the geometrical and electronic properties of AlAu n 0/-(n=2-4) clusters has been performed in this work. AlAu n-anions prove to possess ground states of the V-shaped C2v AlAu2 - , umbrella-shaped C3v AlAu3- , and perfect tetrahedral T d AlAu4- , while their neutrals favor the V-shaped C2v AlAu2 , perfect planar triangular D3h AlAu3 , and severely distorted C s AlAu4 , respectively. Aluminum aurides appear to be analogous to the corresponding aluminum hydrides, expect C s AlAu4 . Molecular orbitals (MOs) analyses also support this conclusion. Detailed orbital analyses indicate that Au 6s makes 94-96% and Au 5d makes 6-4% contribution to the Au-based orbitals in Al-Au bonds, which is smaller than the BAu n0/- series, partially reflecting the relativistic effect of gold. The one-electron detachment energies of the anions and characteristic stretching vibrational frequencies of Al-Au bonds between 100-400 cm -1 have been calculated to facilitate future experimental characterization of these clusters.
A systematic density functional theory and wave function theory investigation on the geometrical and electronic properties of AlAu n 0 / - (n = 2-4) clusters has been performed in this work. AlAu n-anions prove to possess ground states of the V- shaped C2v AlAu2-, umbrella-shaped C3v AlAu3-, and perfect tetrahedral T d AlAu4-, while their neutrals favor the V-shaped C2v AlAu2, perfect planar triangular D3h AlAu3, and severely distorted C s AlAu4, respectively. Aluminum aurides appear to Detailed orbital analyzes which that Au 6s makes 94-96% and Au 5d makes 6-4% contribution to the Au-based orbitals in Al-Au bonds, which is smaller than the BAu n0 / - series, partially reflecting the relativistic effect of gold. The one-electron detachment energies of the anions and characteristic stretching vibrational frequencies of Al-Au bonds between 100-400 cm - 1 have been calculated to facilitate future experimental characterization of these clusters.