The global optimisation of small bimetallic PdCo binary nanoalloys are systematically
investigated using the Birmingham Cluster Genetic Algorithm (BCGA). The effect of size and …

The structures and properties of icosahedral Co 13− x Cu x (x= 0–13) nanoclusters and their
interaction with pyridinic N 3-doped graphene (PNG) nanoflake were studied using auxiliary …

Subnanometer clusters with precise atom numbers hold immense potential for applications
in catalysis, as single atoms can significantly impact catalytic properties. Typically, inorganic …

Using the first principles method, we study the growth behavior and electronic and magnetic
properties of TiNi n (n= 1− 12) clusters to clarify the effect of Ti modulation on the nickel …

Using spin polarized density functional theory based calculations, combined with ab initio
molecular dynamics simulation, we carry out a systematic investigation of the bimetallic Ni …

An investigation on structure, stability, and magnetic properties of singly doped Au19M (M=
Cr, Mn, and Fe) clusters is carried out by means of density functional theory calculations …

Geometrical and electronic structures of the 13-atom clusters AlxScy with x+ y= 13, as well
as their thermodynamic stabilities were investigated using DFT calculations. Both anionic …

Nanocluster systems that are electronically stable and highly magnetic have been of intense
research interest due to their potential as magnetic superatoms. In this study, we consider a …

Structural, mixing vs segregation, and electronic properties of Cd-doped and Cr-doped
ultrasmall NiAg nanoclusters have been analyzed here using first principles density …

The geometries, stabilities, electronic and magnetic properties of ConRh (n= 1–8) clusters
have been investigated systematically within the framework of the generalized gradient …