The adsorption characteristics of some toxic gas molecules (CO, SO, NO, NH 3, PH 3, CH 4,
and O 3) onto Pt n Be (n= 5, 7, 10) cluster were scrutinized using density functional theory …

The hydrogen evolution reaction (HER) in Ag 12 M clusters with first-row 3d metal (M)
dopants is evaluated by means of density functional theory (DFT). The results show that the …

Nanoclusters are materials of paramount catalytic importance. Among various unique
properties featured by nanoclusters, a pronounced relativistic effect can be a decisive …

Due to their strong relativistic effects, Au clusters exhibit many unusual geometric structures.
Among them, Au7−, Au8 and Au9+ have 18 valence electrons satisfying the magic numbers …

The structure, electronic and reactivity properties of PtnCun (n= 1–7) clusters are
investigated in the framework of density functional theory (DFT). The most stable forms of the …

The interaction between surface atoms and adsorbates is a major element of the reactivity
and stability of the catalyst. Previous experimental research has indicated potential …

In this work, the most stable structures of Pt5V clusters are investigated using the successive
growth algorithm (SCG) in conjunction with density functional theory (DFT) calculations. The …

The geometries, stabilities, evolutions, and electronic properties of lutetium-doped
germanium nanoalloy clusters LuGe n (n= 1–17) in the neutral and cationic state are studied …

In the present work, the lowest energy structures and electronic properties of Pt15 clusters
are investigated using molecular dynamics simulations. The results showed that the most …

In this work, we have performed a computational study on the structure and electronic
properties for Be-doped Ptn (n= 1–12) clusters in the framework of density functional theory …