Theoretical study of the electronic structure using, Density Functional Theory (DFT) calculations at the B3PW91/6-31G (d) level of theory have been employed to the TM@C34 (TM =Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) in order to investigate the geometries, electronic structures, binding energies, linear polarizability ⟨Δ ⟩, first order hyperpolarizability ⟨ ⟩, natural […]
