Doping is known to be an excellent and simple way of catalyst design. Although notable
progress has been made in understanding the reactivity and catalytic activity of gas-phase …

The equilibrium geometric structures, relative stabilities, and electronic properties of Au n C−
and Au n+ 1−(n= 1–10) clusters are systematically investigated using density functional …

The structural properties of the uranium-encapsulated nano-cage U@ Au14 are predicted
using density functional theory. The presence of the uranium atom makes the Au14 structure …

We report a combined photoelectron spectroscopy and theoretical study of the structural
evolution of aluminum cluster anions doped with two gold atoms, Au2Al n–(n= 3–11). Well …

The geometries of phosphorus-doped gold clusters, AunP−(n= 1–8), have been investigated
using different density functionals and basis sets. B3LYP and PBE functionals with 4 basis …

We report a joint experimental and theoretical study on the structures of a series of gold
clusters doped with a sulfur atom, Au x S−(x= 2− 5). Well-resolved photoelectron spectra are …

Chirality, also called handedness, plays a crucial role in function ranging from biological self-
assembly schemes, organic polymer functionalities, to optical material designs. In this …

The investigation of novel clusters incorporating gold (Au) has attracted increasing attention
due to their intriguing architecture and feasibility of experimental synthesis. In this study, a …

Gold nanoclusters have attracted intense interests due to their unique applications as
catalysts. The properties of the gold clusters can often be extended through alloying with …

Structural evolution of the gold Bucky ball Au92Si12 has been studied via a systematic
investigation of AunSi clusters within the framework of DFT with spin-polarized generalized …