insight into y@x2b8 (y= li, co2 and li-co2, x = be, b and c) nanostructures: a computational study

the doping of the li atom and co2 molecule to the x2b8 (x = be, b and c) backbones have been carried out on the potential energy surface to provide clear vision on the structural and electronic features of the y@x2b8 (y = li, co2 and li&co2, x = be, b and c) systems. our results show that the adsorption energies of the li atom in the li@x2b8 systems (-1.52 ev ~ -3.05 ev) are much bigger than those of the co2 molecule in the co2@x2b8 systems (-0.10 ev ~ -0.89 ev).

moreover, the b2b8 and the be2b8 can be selected as prefer backbones for the adsorption of li atom and the co2 molecule, respectively. finally, bigger adsorption energy of the li&co2@be2b8 system (-1.06 ev) compared with that of the co2@be2b8 system (-0.89 ev) presents that the li atom doping in the be2b8 backbone increases adsorption energy of the co2 molecule. similar result has been not found for the b2b8 and the c2b8 backbones.