Metal, metal oxide, and metal chalcogenide materials have a wide variety of applications.
For example, many metal clusters and nanoparticles are used as catalysts for reactions …

Gold is an element whose unique properties are strongly influenced by relativistic effects. A
large body of appropriate calculations now exists and its main conclusions are summarized …

Building metal materials with well-defined components and the monomer-genetic property is
one of the foremost challenges in chemistry and materials science. In recent years, metal …

A systematic search for global and energetically low-lying minimum structures of neutral
gold clusters Aun (n= 2–20) is performed within a seeded genetic algorithm technique using …

Static polarizabilities and optical absorption spectra for the ground state structures of gold
clusters (Au n, n= 2–14 and 20) are investigated from first principles within static and time …

We performed a global-minimum search for low-lying neutral clusters (Au n) in the size
range of n= 15–19 by means of basin-hop** method coupled with density functional …

Nanoclusters are promising materials for catalysis and sensing due to their large surface
areas and unique electronic structures which can be tailored through composition …

The structural evolution of negatively charged gold clusters (Au n−) in the medium size
range for n= 27− 35 has been investigated using photoelectron spectroscopy (PES) and …

Using a genetic algorithm followed by local optimization with density functional theory, the
lowest-energy structures of Agn clusters in a size range of n= 3–22 were studied. The Agn …

The recently developed adaptive natural density partitioning (AdNDP) method has been
applied to a series of golden clusters. The pattern of chemical bonding in Au20 revealed by …