Molecular Structures of Tetranuclear (Al, Fe) Metal Clusters

详细

The geometric parameters of the molecular structures of aluminum–iron tetranuclear metal clusters of a stoichiometric composition, AlFe₃ and Al₃Fe, are calculated using the hybrid method of density functional theory (DFT) in the OPBE/TZVP approximation and Gaussian09 software. It is found that the AlFe₃ and Al₃Fe metal clusters can exist in ten and seven structural modifications, respectively; these modifications differ from each other in terms of their stability and geometric parameters. The bond lengths, as well as their bond and dihedral (torsion) angles, are listed for each modification.