Bonding interactions in Ag+(O2)n and Ag2+(O2)n clusters: experiment and theory

A density functional theory study on the Ag n H (n = 1–10) clusters

“…as examples to calculate some properties (the corresponding experimental data are available) by using the GGA-PW91, GGA-BP, GGA-PBE, GGA-BLYP, and LDA-PWC, LDA-VWN functional forms, respectively. From the calculation results listed in Table 1, we can see that the results obtained by using the GGA-PW91 functional form are more close to the available experimental data [38,39] than the results obtained by using other functional forms. This indicates that among all these available functional forms, the GGA-PW91 is the most reliable and accurate one for the study of Ag n H clusters.…”

Gas-phase kinetics and catalytic reactions of small silver and gold clusters

“…As a result, the reactivity of even n silver and gold cluster anions toward molecular oxygen is by far superior to that of odd n clusters [17,18,33,40]. Detailed first principles quantum chemical calculations on the bonding of molecular oxygen to negatively charged gold and silver clusters [46,52,[87][88][89] but also to positively charged silver clusters [37,38,90] support this qualitative picture. Besides providing further detailed structural information, one major point of discussion in the theoretical contributions is the question, whether multiple adsorption of oxygen onto the small noble metal clusters might occur.…”

“…Interestingly, the neutral clusters are again unreactive toward molecular oxygen [34,35]. Ag n + , in contrast, show temperature dependent molecular and dissociative adsorption of oxygen [36][37][38][39], demonstrating already the propensity of silver clusters to activate the oxygen molecular bond. Whereas negatively charged silver clusters have been reported to be unreactive toward carbon monoxide [17,40], nothing is known so far about the reactions of silver cluster cations with carbon monoxide.…”

An experimental and theoretical investigation into the binding interactions of silver cluster cations with ethene and propene

“…In order to elucidate the properties of these clusters, multiple experimental and theoretical investigations have focused on their interactions with small molecules [8][9][10][11]; H 2 [12][13][14], CO [15][16][17], O 2 [18,19] and polyatomic hydrocarbons [20][21][22][23][24]. These studies have provided fundamental information on metal cluster-ligand binding energies and geometries.…”