The Be atom doping: An effective way to improve the Li-atom adsorption in boron rich nanoflake of B۲۴

Based on the density functional techniques, we have carried out the doping Be atom to the B۲۴ molecule, nBe@B۲۴ (n = ۱ and ۲), which follows through addition of the Li atom to the most stable nBe@B۲۴ (n = ۱ and ۲) molecules. The calculated results show that the doping Be atom causes to the severe deformation of the B۲۴ molecule along with big values of vertical ionization energy for the nBe@B۲۴ (n = ۱ and ۲) molecules. Moreover, the range -۲.۶۵ eV ~ -۴.۴۹ eV for the adsorption energy per Be atom confirms unique thermodynamic stability of the nBe@B۲۴ (n = ۱ and ۲) molecules. Note that the dominant thermodynamic and chemical stability among all the nBe@B۲۴ (n = ۱ and ۲) molecules belongs to the cage configuration of the B۲۴ molecule. The positive charges of the Be atoms, ۰.۶۰ e ~ ۰.۹۷ e, the lack of the Be-Be interaction and high chemical flexibility of the B atoms have been observed in the nBe@B۲۴ (n = ۱ and ۲) molecules based on the natural bond orbital (NBO) and the atoms in molecules (AIM) analysis. The value of first hyperpolarizability, βtotal,in the nBe@B۲۴ (n = ۱ and ۲) molecules depends severely on both the number of the Be atoms and the backbone configuration. Moreover, addition of Li atom presents the existence of the Be atom(s) increases the adsorption energy of the Li atom in the B۲۴ molecule

Keywords:

B۲۴ , Doping , First hyperpolarizability , NCI