Molecular structure of hexatomic heteronuclear (AlFe) metal clusters as determined by the DFT quantum-chemical calculation

详细

Geometric parameters of molecular structures of hexatomic heteronuclear (AlFe) clusters with various number of aluminum atoms (Al₂Fe₄ and Al₃Fe₃) were calculated using the density functional hybrid method in the OPBE/TZVP approximation. It was found that the first of these clusters is able to exist in nine and the second in twenty structural modifications substantially differing from each other in their stability and geometric parameters. The values of bond lengths, planar and dihedral (torsion) angles for some of these modifications are given.