Quantum-chemical calculation of molecular structures of Al<inf>2</inf>Mn<inf>3</inf> and Al<inf>2</inf>Zn<inf>3</inf> clusters by using DFT method

Abstract

© 2019, Springer Science+Business Media, LLC, part of Springer Nature. By using DFT method in the OPBE/TZVP level, key parameters of molecular structures of five-atomic heteronuclear clusters having Al2M3 composition where M = Mn or Zn (bond lengths, bond angles, and torsion (dihedral) angles) have been calculated. It has been found that the first of these clusters exist in 25 modifications different substantially in their total energy whereas the second, in 14 modifications. Also, it has been noted that the molecular structures of Al2Mn3 and Al2Zn3 differ very significantly between each other both in terms of geometric parameters and in external form; in addition, the most stable modifications of these metal clusters differ between them rather considerably in geometric form, too.