Hydrocarbon adsorption on gold clusters: Experiment and quantum chemical modeling

Effect of the structure and charge of Au10 clusters on adsorption of hydrocarbons

“…The corresponding adsorption energies of hydro carbons С 6 calculated by formula (1) are listed in Table 1.aaa According to the previous theoretical studies, 7 saturat ed hydrocarbons (n С 6 H 14 ) are coordinated to the edge of the tetrahedral Au 20 cluster with the bond energy 11 kJ mol -1 . The optimization of the structure of the С 6 H 14 -Au 10 complex in which the interaction occurs with allowance for three contacts Н-Au (Fig.…”

“…6 The interaction of n alkanes with the tetrahedral cluster Au 20 affords stable surface com plexes, and the coordination sites of alkanes are the peaks and edges of the cluster, while their localization on the faces seems less probable. 7 Adsorption of n alkenes on the gold clusters is accom panied by the formation of complexes with different types of binding. In the bonds of the π type the C atoms are coordinated to one metal atom, while in the bonds of the di σ type each C atom is bonded to different metal at oms.…”

Ligand-protected gold clusters: the structure, synthesis and applications

“…3), the cluster has a tetrahedral structure, as was predicted earlier by quantum chemical calculations. 141,142 A dynamic structure of the Au 20 cluster on carbon surface was reported. 34 The Au 12 cluster also has a dynamic structure both in the gas phase and on a regular MgO(111) surface.…”

Density-functional investigation of gold cluster anions doped with gallium: Au n Ga– (1 ⩽ n ⩽ 8)

“…Over the past few decades, a lot of experiments and theoretical research has also been committed to structures, stabilities and properties of gold clusters [21][22][23][24][25]. For improving the stability and chemical activities of the clusters, doped gold clusters have been performed to focus a few experimental and theoretical studies [26][27][28][29][30][31][32][33][34][35][36][37]. For example Wang et al [30] have systematically studied the geometrical structures and stabilities of Au n Zn -(2 ≤ n ≤ 10) clusters, using the first-principles density functional calculations.…”

“…From the results, one can observe that the most stable structures possess twodimensional structure and have no 3D isomers, which is similar to the pure gold cluster anions in shape. In 2010, Lanin et al [27] experimentally investigated alkane adsorption in the zirconium oxide surface modified with gold and nickel nanoparticles, and performed quantum chemical calculations of the structure of complexes of hydrocarbons with modeled gold and mixed gold-nickel clusters. They found that the interaction of paraffins with mixed Au + Ni systems is stronger than the interaction with individual gold particles.…”