Insight into Y@X۲B۸ (Y= Li, CO۲ and Li-CO۲, X = Be, B and C) nanostructures: A computational study

The doping of the Li atom and CO۲ molecule to the X۲B۸ (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@X۲B۸ (Y = Li, CO۲ and Li&CO۲, X = Be, B and C) systems. Our results show that the adsorption energies of the Li atom in the Li@X۲B۸ systems (-۱.۵۲ eV ~ -۳.۰۵ eV) are much bigger than those of the CO۲ molecule in the CO۲@X۲B۸ systems (-۰.۱۰ eV ~ -۰.۸۹ eV). Moreover, the B۲B۸ and the Be۲B۸ can be selected as prefer backbones for the adsorption of Li atom and the CO۲ molecule, respectively. Finally, bigger adsorption energy of the Li&CO۲@Be۲B۸ system (-۱.۰۶ eV) compared with that of the CO۲@Be۲B۸ system (-۰.۸۹ eV) presents that the Li atom doping in the Be۲B۸ backbone increases adsorption energy of the CO۲ molecule. Similar result has been not found for the B۲B۸ and the C۲B۸ backbones

کلیدواژه ها:

Li ، CO۲ ، X۲B۸ ، Electron transfer