Investigations of electronics and structural properties of titanium, manganese and chromium doped boron atom clusters by density functional theory (DFT)

In this study, the electronic and structural properties of Pure boron atom clusters with Titanium, Manganese and Chromium doped Boron Atom cluster up to 7 atoms was investigated. This calculations was performed by means of Density Functional Theory (DFT/B3LYP functional) in Gaussian 09 software. Firstly, different geometrical structure of the every atom cluster was optimized by CEP-121G basis set. Calculations are carried out without any symmetry restrictions for different starting geometries. This calculations was performed for neutral and ionic atom clusters. Results of this calculations, the low-lying candidate structures were then fully re-optimized at the B3LYP/6-311++G(d,p) level. According to the our calculations, the most stable structures were determined. Finally, optimization calculations of this geometry carried out again. Keywrods: Atomic Clusters, Nano Clusters, Bor Atom Clusters, BTi, BMn, BCr, DFT, B3LYP