Models of Molecular Structures of Al2Cr3 and Al2Mo3 Metal Clusters according to Density Functional Theory Calculations

Abstract

The geometrical parameters of the molecular structures of aluminum–chromium and aluminum–molybdenum clusters Al₂Cr₃ and Al₂Mo₃ have been calculated by the OPBE/TZVP density functional theory (DFT) method with the Gaussian09 programL package. It has been found that each of these metal clusters can exist in twenty structural modifications, which significantly differ in stability and geometric parameters. Bond lengths and bond and torsion (dihedral) angles are reported for each of these modifications.