C60 fullerene is an icosahedrally shaped nanosized molecule and is a useful building block
to form various ordered functional nanostructures due to its size, shape, and …

Infrared spectroscopy, ubiquitous in contemporary chemical laboratories, is frequently
underutilised for just the basic characterisation of products. However, its unique ability to …

Abstract Two-dimensional (2D) B 2 O monolayer is considered as a potential hydrogen
storage material owing to its lower mass density and high surface-to-volume ratio. The …

The hydrogen storage capacity of transition metal Sc atoms decorated porous boron
fullerene B 40 is investigated by the pseudopotential density functional method. The B 40 …

The recent discovery of borospherene B40 marks the onset of a new kind of boron-based
nanostructures akin to the C60 buckyball, offering opportunities to explore materials …

Abstract The B 6 Be 2 and B 8 Be 2 clusters, adopting fascinating inverse sandwich-like
geometries, were recently predicted with quantum chemical calculations. Both systems …

LiH has great potential as a high capacity hydrogen storage material (12 wt.%), however its
thermodynamic stability has so far precluded practical application. Temperatures near 700° …

Graphene obtained from thermal exfoliation of graphite oxide was chemically functionalized
with nickel nanoparticles (NPs) without exposing the system to oxidizing agents. Its …

This paper investigates the decoration of superalkali NLi 4 on graphene and the hydrogen
storage properties by using first principles calculations. The results show that the NLi 4 units …

In this study, the structural stability and hydrogen adsorption of Sc@ B 38 are investigated
using density functional theory (DFT). Sc atoms are found to be sufficiently bonded to the B …