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