Models of Molecular Structures of Hexa-Nuclear Al(n)Fe(m) Metal Clusters (n + m = 6): DFT Quantum-Chemical Design

By using the density functional theory (DFT) method at the OPBE/QZVP level, key parameters of molecular structures of six-atomic (heterobi)nuclear metal clusters with an Al(n)Fe(m) composition (n + m = 6) (bond lengths, bond angles, and torsion (dihedral) angles) were calculated. It was found that each of these clusters exists in a large number of structural isomers that differ substantially in terms of their total energy. Furthermore, the molecular structures of these structural isomers significantly differ regarding the geometric parameters and geometric form. In addition, the most stable structural isomers of these metal clusters also differ rather considerably in terms of the geometric form.