Models of molecular structure of heteronuclear clusters Al2Fe3, Al2Co3, and Al2Ni3 according to the data of quantum-chemical density functional simulation

Resumo

Geometry parameters of molecular structures of pentaatomic heteronuclear Al₂M₃ clusters (M = Fe, Co, or Ni) have been simulated using hybrid density functional method (DFT) in the OPBE/TZVP approximation as implemented in GAUSSIAN 09 software. Several structure modifications have been revealed, significantly differing in the stability and geometry parameters: eight for the Al₂Fe₃ cluster, nine for the Al₂Co₃ cluster, and seven for the Al₂Ni₃ cluster. Bond lengths, bond angles, and torsion (dihedral) angles for each of these modifications are reported.