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Abstract: Density functional theory calculations were performed to investigate the structural and energetic properties of NO, NO2 and NO3 binding on small bimetallic Au n Cu m clusters (n + m ≤5). The adsorbates prefer binding to Cu atoms when both Au and Cu co-exist in the cluster. In general NO is located at top site via the N atom while NO2 and NO3 are located at bridge site via the O atoms. The binding energies and the electron transfer from metal clusters to the adsorbates follow the same order NO3 >NO2 >NO. Besides, the dope of Cu atoms in Au n clusters can greatly increase the binding energy with respect to pure Au n . The N–O vibrational properties of the complex clusters were also discussed and analyzed. [Copyright &y& Elsevier]

Small AgPd ( n = 5) clusters and their hydrides AgPdH ( n = 5) have been studied by density functional theory calculations. For bare clusters, the structures in which the Pd atom has a maximum number of neighboring Ag atoms tend to be energetically favorable. Hydrogen prefers binding to AgPd bridge site of AgPd clusters except for AgPd. The binding energy has a strong odd-even oscillation. The electron transfers are from Ag atoms to Pd in bare clusters and are from metal clusters to H in cluster hydrides. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 [ABSTRACT FROM AUTHOR]

Abstract: Density functional theory calculations were carried out for CO binding on small Ag n Pd m clusters (n + m ⩽4). CO binds to Pd sites much stronger than Ag sites. Generally the CO binding energy increases with the Pd content increasing for the given cluster size. The binding site is the most sensitive factor to the C–O stretching frequency shifts. The binding energy correlates roughly with the magnitude of the metal–C–O frequency. Our calculation suggests that Ag n Pd m may react with CO dissociatively by ejecting Ag monomer or dimer. [Copyright &y& Elsevier]