Investigations of electronic and structural properties of vanadium doped aluminium atomic clusters by using theoretical methods

This study, the structural properties and electronic of vanadium (V) doped aluminium were thoroughly investigated. These calculations, Density Functional Theory (DFT/B3LYP functional) with the help of the program was performed using Gaussian 09. Geometrics were determined by the software Coalescence-Kick (CK). The software was scanned potential energy surface for each atomic cluster. During each of the scans were roughly determined 500 different geometry. The geometries were automotically implemented gaussian of program package. The diffrent geometric structures were optimised with using the CEP-121G basic sets. The calculations of searching aluminium cluster was repeated studies that performed without any of symmetric restrictions for different initial geometries. All this calculations are made for the neutral and ion-atomic cluster. KEYWORDS: Atomic clusters, Vanadium doped, Aluminium, , Coalescence-Kick (CK) software, DFT, B3LYP