DFT STUDY OFCOANDNOADSORPTION ON BORON NITRIDE(BN)n = 3 - 5NANOCLUSTERS

Ehsan Zahedi, Abdolhakim Pangh () and Hamed Ghorbanpour
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Ehsan Zahedi: Chemistry Department, Shahrood Branch, Islamic Azad University, Shahrood, Iran
Abdolhakim Pangh: Chemistry Department, Shahrood Branch, Islamic Azad University, Shahrood, Iran;
Hamed Ghorbanpour: Chemistry Department, Shahrood Branch, Islamic Azad University, Shahrood, Iran

Surface Review and Letters (SRL), 2015, vol. 22, issue 01, 1-14

Abstract: Interaction ofCOandNOmolecules by different orientations on(BN)n=3-5clusters have been studied at the B3LYP/6-311+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)3cluster, 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 ofCOby carbon end atom, andNOby nitrogen end atom is covalent in nature, so that the charge transfer is occurred from gas molecule to the cluster.

Keywords: Boron nitride cluster; adsorption; DFT; NBO; AIM; DOS; MEP (search for similar items in EconPapers)
Date: 2015
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DOI: 10.1142/S0218625X15500055

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