The development of low-cost, and highly active catalysts for electrocatalytic hydrogen
evolution process is of great interest. Exohedral first row transition metal doped fullerenes …

Contamination of water resources by heavy metal ions, is a drastic environmental concern.
In this study, the interaction of Cd 2+, Hg 2+, Pb 2+, Sn 2+, As 3+, Sb 3+, and Cr 3+ metal …

The electron-spin duality and propagation of the active sites of free electrons are of interest
for adsorbing the guests and fixing them with strong hydrogen bonds (HB). The coherence of …

Mixed superalkali clusters are a source of excess electrons, as their vertical ionization
energies (2.81–3.36 eV) are much lower than those of alkali metals (even cesium (∼ 3.85 …

In this paper, we investigated the hydrogen storage capacity of OLi 3 decorated graphyne
and graphdiyne using density functional theory calculation. The optimization results showed …

Carbon nanohoop compounds have attracted extensive attention recently due to their
aesthetically pleasing structures and unique properties. In order to reveal the structure …

Nonlinear optical materials are widely used in optical and optoelectronic devices. The
geometric, electronic, and NLO properties of copper-doped 2D silicon carbide nanoclusters …

Theoretical study of super salt doped on B12N12 was conducted using density functional
theory. B3LYP is used with basis set LanL2DZ (a suitable basis set for metal atoms). The …

BN nanostructures are a promising group of materials with different technical applications. In
this study, the electronic characteristics and NLO response of a group of B 12 N 12 …

In the current study, the effect of superalkalis (Li 3 O, Na 3 O, and K 3 O) doping over bowl
shaped silicon carbide (b-SiC) for geometrical, electronic and nonlinear properties has been …