Fatemeh Cigarchi - Master Student Molecular Simulation Research Laboratory, Department of Chemistry, Iran University of Science and Technology, Tehran, Iran
S.Majid Hashemianzadeh - Professor Seyed Majid Hashemianzadeh. Molecular Simulation Research Laboratory, Department of Chemistry, Iran University of Science and Technology, Tehran, Iran

Using first principles calculations, we have investigated the adsorption of CO molecule on boron-nitride nanocage (BN)36 as a adsorbent. Our calculations were performed at the B3LYP level of density functional Theory along with standard split valence basis set 6-31G*. By examining the molecular orbitals and binding energies our results indicate that B36N36 is not sensitive to carbon monoxide and just a physical adsorption occurs.

greenhouse gas, (BN)n cluster, Inorganic fullerene, carbon monoxide,density functional theory