This review provides a comprehensive overview of the applications of helium nanodroplets
in the study of ensembles of atoms and molecules, ie clusters and complexes. These …

This work reports the reversible hydrogen storage capacities of Li and Na decorated C 20
fullerene using dispersion corrected density functional theory calculation. The alkali metal …

Because of the increasing demand for energy sources, searching for reversible and high-
capacity hydrogen storage materials plays a vital role in the extensively utilizing of hydrogen …

The capacity of hydrogen adsorption of magnesium (Mg) decorated small boron (B) clusters
(Mg 2 B n; n= 4–14) was studied using density functional theory (DFT). The calculated …

Carbon materials, such as graphene nanoflakes, carbon nanotubes, and fullerenes, can be
used for hydrogen storage. Alkali doping of these materials generally increases their H2 …

In this article, we have explored the hydrogen (H 2) storage capacity of the Li doped B
clusters Li n B 14 (n= 1–5) using density functional theory (DFT). The geometrical and …

Functionalizing carbon-based materials with metal atoms has been proposed as an effective
method to enhance the adsorption of hydrogen molecules on these substrates, thereby …

Carbon materials such as graphene, carbon nanotubes, fullerene, and graphene nanoflakes
(GNFs) are used for hydrogen storage. The doping of alkali metals to these materials …

Motivated by novel graphyne-like carbon nanostructure C 68-GY, spin-polarized DFT
calculations with dispersion-correction were performed to investigate the hydrogen …

In this work, we present the hydrogen adsorption capacity of Sc doped small boron clusters
(B n Sc 2, n= 3–10) using density functional theory. Almost no structural change was …