Search

C24H28CdN4O12, monoclinic, P21/c (no. 14), a = 11.0801(4) Å, b = 8.3925(3) Å, c = 13.9503(5) Å, β = 102.810(3)°, Z = 2, V = 1353.89(8) Å3, Rgt(F) = 0.0273, wRref(F2) = 0.0633, T = 291 K. [ABSTRACT FROM AUTHOR]

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]

Abstract: Density functional theory calculations were performed to investigate the binding of NO on small Ag n Pd m clusters (n + m ⩽5). NO prefers binding to Pd site when both Ag and Pd atoms co-exist in the cluster. Generally the binding energies increase as the Pd composition increases for the given cluster size. The most probable dissociation channels and the corresponding dissociation energies for the most stable Ag n Pd m and Ag n Pd m NO clusters are determined. Our calculation suggests that Ag n Pd m may react with NO dissociatively by ejecting metal monomer or dimer. The binding site is the most sensitive factor to the N–O stretching frequency shifts. [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]

Density functional theory calculations were performed to investigate the structural and energetic properties of trimetallic Au x Pd y Pt z clusters with x + y + z = 7. The possible stable geometrical configurations with their electronic states are determined. We analyze the chemical order, binding energies, vertical ionization potential, electron affinity, and HOMO-LUMO gaps as a function of the whole concentration range. The affinity of Au x Pd y Pt z clusters toward one O 2 molecule is also evaluated in terms of the changes in geometry, adsorption energy, and charge transfer.

A theoretical study was carried out on the binding of hydrogen on small bimetallic Ag(m)Au(n) (m + n < or = 5) and pure Au(n) (n < or = 5) clusters with neutral, negative, and positive charge state. It is found that the composition and charge state of clusters have strong influence on the most favorable binding site. The adiabatic ionization potentials, electron affinities, and hydrogen binding energies of cluster hydrides increase with the Au content increasing for the given cluster size. The cationic silver-gold cluster hydrides prefer ejection of Au-containing products whereas the anionic silver-gold cluster hydrides prefer ejection of Ag-containing products. The magnitude of metal-H frequency in combination with the metal-H bond length indicates that, with the same type of the binding site, the Au-H interaction is stronger than the Ag-H interaction.