Atomic clusters, consisting of a few to a few thousand atoms, have emerged over the past 40
years as the ultimate nanoparticles, whose structure and properties can be controlled one …

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 …

Clusters that mimic elemental atoms in the periodic table are known as superatoms which
open up a new window to design functional materials and catalysts by atomic construction …

Chemical clusters are relevant to many applications in catalysis, separations, materials, and
energy sciences. Experimentally, the structure of clusters is difficult to determine, but it is …

Bimetallic clusters have aroused increased attention because of the ability to tune their own
properties by changing size, shape, and doping. In present work, a structural search of the …

Structural elucidation of chemical compounds is challenging experimentally, and theoretical
chemistry methods have added important insight into molecules, nanoparticles, alloys, and …

Geometries and electronic properties of neutral Ag n, cationic Ag n+, and anionic Ag n–silver
clusters with n= 2–22 were investigated by density functional theory (DFT) with M06 …

The intriguing electronic bonding properties of transition-metal-doped boron clusters have
made them the subject of increased attention. However, the structures and stabilities of …

A theoretical study of geometrical structures and electronic properties of niobium-doped
boron clusters is performed using the CALYPSO approach for the global minimum search …

Sc-doped semiconductor clusters are the simplest transition metal-and rare-earth metal-
doped semiconductor clusters. In this work, the structural evolution behavior and electronic …