Dipole Polarizability of C₂₈and its Counterparts Nb₄B₁₈and Ta₄B₁₈. Insights from a Density Functional Theory (DFT) Endeavour

Abstract We report on a preliminary investigation of the non linear optical (NLO) properties and in particular dipole polarizability. The target species are two perfect tetrahedral nanoclusters Nb 4 B 18 Ta , along with their nanofullerene counterpart that is C 28 . Our study based density functionals (DFs) have gained popularity among scientific community. In addition we performed Hartree-Fock calculations known for not including dynamic electron correlation. DF obtained values characterized by some dispersion, maximal differences to be around 5 %, all three cases. Given DFT introduces fuzzy percentage correlation sets observed convergence HF ones at least surprising. Furthermore, it should said though can as accurate reliability taken granted. Last, note smooth LC-BLYP, LC-BP86, LC-BPW91 LC-whPBE.