Nanoclusters represent a connection between (i) solid state systems and (ii) species in the
atomic and molecular domains. Additionally, nanoclusters can also have very interesting …

With the idea of proposing solid state systems that have a high storage capacity of molecular
hydrogen, a density functional theory study of magnesium oxide (MgO) n clusters (n= 1–10) …

This study utilizes density functional theory (DFT) calculations to explore the energetic and
magnetic stability of neutral and charged potassium (K) clusters doped with yttrium (Y). We …

Tin clusters can form stable, hollow, cage-like structures which are attractive for the fine-
tuning and the creation of new materials via the doping of these clusters with a variety of …

A study was carried out to determine the structural, energetic, and magnetic properties of
lithium clusters doped with yttrium, including Born− Oppenheimer molecular dynamics under …

DFT calculations were performed to study the effect on energetic and magnetic stability
when clusters with up to 24 lithium atoms were doped with one and two atoms of yttrium. In …

Cu–Zn brasses are one kind of the typical Hume-Rothery alloys, of which the phase stability
mechanisms are decided by the electronic effects. Cu–Zn clusters can be considered as a …