DFT STUDY OF CO AND NO ADSORPTION ON BORON NITRIDE ( BN)(n) (=) (3) (-) (5) NANOCLUSTERS

摘要

Interaction of CO and NO molecules by different orientations on (BN)(n=3-5) clusters have been studied at the B3LYP/6-311 vertical bar G* level of theory. Total electronic energies have been corrected for geometrical counterpoise (gCP) and dispersion (D3) energies at the B3LYP/6-31G* level. Formation of a new sigma bond between the gas and (BN) 3 cluster, atom in molecules (AIM) results, density of states spectrums (DOS), molecular electrostatic potential (MEP) surfaces, and visualization of wave function of molecular orbitals in the nearest bonding regions to the Fermi level have confirmed that adsorption of CO by carbon end atom, and NO by nitrogen end atom is covalent in nature, so that the charge transfer is occurred from gas molecule to the cluster.