The lowest-energy structure of the gold cluster Au₁₀: planar vs. nonplanar?

Abstract

The onset of the transition from 2D to 3D structures in pure gold clusters remains a matter of continuing debates. In this study we revisited several planar and non-planar structural...

Unexpected structures of the Au17 gold cluster: the stars are shining

“…Owing to their particular properties and numerous applications in devices with nanoscale dimensions, 1–3 such as chemical/biological sensors, 4 in biomedical sciences 5 and catalysis, 6–8 gold clusters are among the most characterized transition metal nanoparticles to date. 9 As a result of the strong relativistic effect of the element gold, 10–12 small pure Au n clusters prefer a planar or quasi-planar shape, and a structural transition going from a two-dimensional (2D) to a three-dimensional (3D) configuration takes place at the sizes n = 8–13 depending on their charge states, 13–16 whereas larger systems from n = 16–18 tend to exist as hollow cages. 17,18 Some of us 19 demonstrated a plausible coexistence of both planar and non-planar isomers of Au 10 at the onset of a 2D–3D structural transition of neutral gold clusters.…”

Carbon vacancy-assisted stabilization of individual Cu5 clusters on graphene. Insights from ab initio molecular dynamics

“…Preference for planar structures shown by the smallest coinage metal and Pt clusters at least up to hexamers is a well-known phenomenon discussed in several theoretical studies and attributed to the hybridization of the ns-( n − 1) d orbitals, which is especially pronounced for gold due to relativistic effects. 32 While for Au n clusters, the transition from planar to 3D structures occurs at n = 10 or 11, 84–86 for Cu n , it happens already at n = 7 according to several DFT-based studies 80–83,87–89 and a computational work at the CCSD(T)//MP2 level. 87 As the cluster size increases, 3D shapes become energetically more favorable, while in most cases there are several low-lying isomers with only slightly different stability.…”

DFT investigation of pyramidal Au\(_{9}\)M\(^{2+}\) and Au\(_{19}\)M (M = Sc-Ni): Similarities and Differences of Structural Evolution, Electronic and Magnetic Properties

“…In contrast, this process occurs at a larger size n = 12 in the case of anionic species [17,18]. The neutral gold cluster of 10 atoms is stable in the planar form while the dicationic Au 2+ 10 is significantly stabilized in form of a tetrahedral structure [19,20]. Another remarkably stable stoichiometry is Au 20 that also prefers a perfect tetrahedral structure [21].…”