Hydrogen energy is one of promising non-polluting and renewable energy sources. In this
paper, we present a first principal study of hydrogen storage in pure C 60 fullerene cage and …

The adsorption of CO, CO 2, NO and CO 2 gas molecules on different chiralities of single
boron nitride nanotubes (BNNTs) is investigated, applying the density functional theory and …

Recently, the N-connecting pattern of the BN-segment has been shown as a suitable
strategy to enhance the static first hyperpolarizability (β0) of carbon–boron–nitride …

Hydrogen is one of promising energy sources with virtually non-polluting. In this paper, the
hydrogenation mechanism and hydrogen storage weight percentage of new forms of CNCs …

Ab initio DFT (density functional theory) is used to investigate the hydrogenation energy and
hydrogenation mechanism of C n and C n H n fullerene cages from n= 20 to n= 60. All …

An increasing number of scientists have focused on carbon–boron-nitride heteronanotubes
because of their particularly adjustable properties, as shown in many fields. In this work, four …

Carbon–boron–nitride heteronanotubes (BNCNT) have attracted a lot of attention because
of their adjustable properties and potential applications in many fields. In this work, a series …

Using density functional theory, the adsorption of CO, CO2, NO and CO2 gas molecules on
different chiralities and diameters of single carbon nanotubes is investigated in terms of …

First principle calculations of 1 H and 13 C NMR chemical shift calculations for un-, mono-
and fully-hydrogenated fullerene cages (C n, C n H, C n H n and C n H n+ 1, n= 20, 40, 58 …

DFT method has proved useful for its ability to provide an atomic analysis of the dimerization
of fullerene molecules. Such atomic analysis may provide information that is not available by …