MOLECULAR STRUCTURE MODELS OF Al2Ti3 AND Al2V3 CLUSTERS ACCORDING TO DFT QUANTUM-CHEMICAL CALCULATION
О. В. Михайлов, Д. В. Чачков
Abstract
Basic parameters of molecular structures of Al2Ti3 and Al2V3 metal clusters (bond lengths, bond angles, and torsion (dihedral) angles), have been calculated using DFT method at the OPBE/QZVP level. It has been shown that the Al2Ti3 cluster may exist in 14 modifications and Al2V3 in 11 ones, differing 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 energetically stable modifications of Al2Ti3 and Al2V3 clusters differ each other considerably in geometric form also.
Topics & Concepts
Dihedral angleCluster (spacecraft)Bond lengthTorsion (gastropod)Quantum chemicalMolecular geometryMetalComputational chemistryChemistryMoleculeMolecular physicsChemical physicsCrystallographyCrystal structureHydrogen bondSurgeryProgramming languageOrganic chemistryMedicineComputer scienceBoron and Carbon Nanomaterials ResearchEnergetic Materials and CombustionAdvanced Physical and Chemical Molecular Interactions