Sima Mehdi Shishvan - M.D. from Shahid Rajaee Teacher Training University, Tehran, Iran, Chemistry teacher in Urmia,

The adsorption energies of CO were estimated to ranging from -0.111 to -0.091eV and -0.487 to -0.663 eV for B16N16, B24N24 and Li+@B16N16, Li+@B24N24 respectively. The most stable adsorption configurations are those in which the C atom of carbon monoxide is close to the B atom of the surface of Boron Nitride endofullrenes like. It was found that the Boron Nitride endofullrenes like act selectively against the CO gaseous molecule. From four structures electrical conductivity of Li+@B16N16 and Li+@B24N24 are sensitive to CO gaseous molecule. Thus, it was deduced that the Li+@B16N16 and Li+@B24N24 cluster might selectively detect the CO molecule in the presence of B16N16 and B24N24 nanocages and their adsorption energyare located in the range of physical absorption, it can be considered the Li+@B16N16 and Li+@B24N24 as candidate sensors for CO molecule andthis topic is related to Li+ within nanaocage that the properties of nanocage as a sensor have been improved. These findings are characterized by analyzing the features in the electron density of states.

Carbon monoxide, cationic Lithium BN endofullrenes like nanocluster, Density functional theory, Adsorption