This theoretical study focuses on the adsorption, reactivity, topological analysis, and sensing
behavior of metal-doped (K, Na, and Mg) aluminum nitride (Al12N12) nanoclusters using the …

Density functional theory (DFT) is nowadays one of the most popular methods for ground
state electronic structure calculations in quantum chemistry and solid state physics …

Employing first-principles methods, based on density functional theory, we report the ground
state geometric and electronic structures of gold clusters doped with platinum group atoms …

We performed global structural optimizations for neutral aluminum clusters Al n (n up to 23)
using a genetic algorithm (GA) coupled with a tight-binding interatomic potential. Structural …

We investigated the structural and energetic properties of nanoclusters and nanoalloys
composed of group 13 elements (B, Al, and Ga) up to a cluster size of 12. We conducted a …

Putative global minima of neutral (Al n) and singly charged (⁠ Al n+ and Al n−⁠) aluminum
clusters with n= 13–34 have been located from first-principles density functional theory …

A metal–polymer interface is pertinent to numerous technological applications, especially in
spatial sectors. The focus of this work is to elaborate on the metallization process of the poly …

Present study reports the investigation of the electronic structure, stability and electron
localization function (ELF) of endohedrally doped AgPb n clusters under frame work of …

We calculate the surface energy, surface stress, and lattice contraction of Al nanoparticles
using ab initio density functional and empirical computational techniques. Ab initio …

The radiative cooling of isolated, negatively charged four-atom aluminum clusters has been
measured using an electrostatic ion beam trap. Stored Al 4− ions were irradiated by a short …