DFT Quantum Chemical Calculation of the Molecular Structures of the Metal Clusters Al2Cu3 and Al2Ag3

Аннотация

The hybrid density functional theory (DFT) method in the OPBE/TZVP approximation and the Gaussian 09 program were used to calculate the geometric parameters of the molecular structures of aluminum copper and aluminum silver metal clusters with the stoichiometric compositions Al₂Cu₃ and Al₂Ag₃. It was found that each of the clusters can exist as eight structural forms, which considerably differ in the stability and geometrical parameters. The bond lengths and bond and torsion (dihedral) angles were determined for each form.