The influence of scalar relativistic effect on the carbon monoxide adsorption onto small gold clusters

Kuang, Xiangjun; Wang, Xinqiang; Liu, Gaobin

doi:10.1016/j.physe.2012.07.002

Cited by 5 publications

(1 citation statement)

References 37 publications

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“…Several studies on the interaction of nanotubes, boron nitride 3 and other metallic clusters with NO and CO have been reported in the past, theoretically [9][10][11][12][13][14][15][16][17][18][19][20][21][22][23] and experimentally. 24 However, the interaction of (BN) n clusters have not been studied yet.…”

Section: Introductionmentioning

confidence: 99%

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

2015

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Interaction of CO and NO molecules by di®erent orientations on (BN) n¼3À5 clusters have been studied at the B3LYP/6-311þG* 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 con¯rmed 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.

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