The stability and electronic properties of αGe nanocrystals and nanoflakes were studied in
the [111] and [110] crystallography directions. The findings showed that the electronic …

In the present work, we investigate the capacity of the niobium atom adsorbed on the carbon
and boron nitride planar flakes to store hydrogen molecules. Specifically, the Nb adsorbed …

In this study, the possibility of controlling the coalescence of clusters during the formation of
bimetallic nanoparticles and nanoalloys is demonstrated for the first time using joint electric …

Abstract Density Functional Theory (DFT) calculations are performed to investigate the
structural, electronic, thermodynamic, and optical properties of Sn l Se m S n clusters with …

Using density functional theory at D3‐B3LYP/aug‐cc‐pVDZ level combined with the
conductor‐like polarizable continuum model (CPCM) solvent model, a study of the IR …

This study examines the chemical reactivity of niobium clusters with carbon dioxide (CO2),
with an emphasis on the analysis of the ensuing products Nb4O6+ and Nb3O6−, which …

Extensive comparative study of density functional theory calculations dedicated to analyzed
the influence of the so-called tagging atoms on the thermal stability and vibrational behavior …

A theoretical study has been conducted onto the pristine, Nb-, and Au-doped boron nitride
(BN) nanosheets using DFT calculations with the B3LYP-D3 method in order to evaluate …

This paper systematically investigates the structure, stability, and electronic properties of
niobium carbide clusters, NbmCn (m= 5, 6; n= 1–7), using density functional theory. Nb5C2 …

Structural, electronic, and Raman scattering properties of strontium oxide nanoclusters are
assessed through density functional theory. Binding energy and second‐order energy …