Gold clusters binding energies

Binding of propene on small gold clusters and on Au(lll) Simple rules for binding sites and relative binding energies. Journal of Chemical Physics, 121, 3756-3766. 

Krueger S, Vent S, Roesch N. 1997. Size dependence of bond length and binding energy in palladium and gold clusters. Ber Bunsenges Phys Chem 101 1640-1643. 

The reactions of the gold anion Au- and of the di- and triatomic gold cluster monoanions Au2- and Au3- with CO were studied in a radio-frequency octopole ion trap experiment at cryogenic temperatures. Au- shows no affinity for CO, but the two cluster anions absorb up to two CO molecules. Particular stability has been ascribed to [Au3(CO)2]-, for which the binding energy has been estimated from thermolysis rate coefficients.292... 

A number of years ago, Lee et al. [117] reported XPS measurements on supported gold clusters, using variable photon energies. From the development of the shape of the valence band as a function of cluster size and measured as a function of energy, they concluded that the average number of gold atoms needed to approach metallic behavior must be about 200. This is not in conflict with our conclusion of metallic binding, since their work is concerned more with the development of the crystalline momentum k as a valid quantum number than with the delocalization of the valence electrons. 

Figure 2. Left equilibrium geometries of the two lowest energy isomeric states of Au clusters obtained using LDA or GGA scalar relativistic pseudo-potentials. The ground state is Au for GGA and Auj for LDA (except for n=6, which LDA structure is also Aue). Right difference in the binding energy per atom of the planar and 3D structures given in the left panel for neutral gold clusters with 6

For each cluster size, the few lowest energy equilibrium isomers with molecular adsorption (MA) and two atoms adsorption (TAA) complexes are represented in Fig 8. Most of these structures are planar or near planar. For 4c, 5b, and 5d, only an O atom is not in the plane. Two atom adsorption leads to major structural changes in the gold cluster, particularly for n>5. For example, in the structures 5a, 6a, and 7a, a gold atom breaks the bonds to other Au atoms to form a highly stable linear O-Au-0 unit which bind each 0 atom to one of the remaining Au atoms. On the other hand, molecular adsorption induces only a modest relaxation in the host cluster, and the O2 molecule is attached on top of a Au atom preferably to the bridge position between two Au atoms. 

Fig. 1.57. Electron binding energies measured as VDEs of gas phase negatively charged gold cluster ions in comparison to the reactivity of the same cluster sizes toward molecular oxygen (adapted from [160])...

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