MOLECULAR STRUCTURE MODELS OF Al2Ti3 AND Al2V3 CLUSTERS ACCORDING TO DFT QUANTUM-CHEMICAL CALCULATION

摘要

Basic parameters of molecular structures of Al 2 Ti 3 and Al 2 V 3 metal clusters (bond lengths, bond angles, and torsion (dihedral) angles), have been calculated using DFT method in the OPBE/QZVP level. It was shown that the Al 2 Ti 3 cluster may exist in 14 modifications, Al 2 V 3 , in 11 ones different noticeably in their total energy. Besides, the molecular structures of these metal clusters differ significantly in terms of geometric parameters as well as in external form; moreover, the most energetic stable modifications of Al 2 Ti 3 and Al 2 V 3 clusters differ each other considerably in geometric form, too.