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 …

The stability of metal clusters is often associated with relatively low energy, highly symmetric
structure, electronic shell closure and chemical reaction inertness, which is tunable by …

Subnanometric transition-metal (TM) clusters have attracted great attention due to their
unexpected physical and chemical properties, leastwise compared to their bulk …

We present a newly developed publicly available genetic algorithm (GA) for global structure
optimisation within atomic scale modeling. The GA is focused on optimizations using first …

Probing atomic clusters with magic numbers is of supreme importance but challenging in
cluster science. Pronounced stability of a metal cluster often arises from coincident …

The knowledge of the atomic structure of clusters composed by few atoms is a basic
prerequisite to obtain insights into the mechanisms that determine their chemical and …

Because reactivity increases as particle size decreases and competition between numerous
structures are possible, which affects catalytic and magnetic properties, we study the …

The structures, binding energies, and magnetic moments of FeN (N= 2–13, 15, 19) clusters
have been obtained by all-electron density functional theory. The Jahn–Teller effect plays an …

Absorption of hydrogen molecules on Nickel and Rhodium-doped hexagonal boron nitride
(BN) sheet is investigated by using the first principle method. The most stable site for the Ni …

n+(n= 6–12) are investigated by comparison of experimental far-infrared multiple photon
dissociation spectra with spectra calculated using density functional theory. The clusters are …