Effect of global charge on stability and electronic properties of B36N36 cage and isomers

Four structures of B36N36 were evaluated by means of DFT calculations, they are labeled and analyzed as follows: a) pristine nanocage (P), and three isomers: b) tetrahedron (T), c) dodecagon (D), and a new isomer, d) the spinner (S). According to quantum simulations, these three cases latter are stables with different charge (anion and cation), excepting for P and T, they are unstable under cationic charge (+1|e|). The whole set of BN cages exhibit higher values on cohesion energy (from −20.01 up to −19.56 eV/atom), therefore these structures are highly stables. The global charge generates larger values of polarity for P, T, and S structures, this effect indicates that their affinities on mediums such as water, they could be applied for delivery drug and adsorption processes. An electronic transition from insulator (P; 6.39 eV) up to semiconductor (S; 4.82 eV) is obtained. The magnetism induced due to variation of charge gives clues about interaction sites with various organic and/or inorganic molecules.