We have investigated the interaction of a COS molecule with a SiC nanotube by means of
density functional theory calculations. A carbon or silicon atom of the tube was replaced by …

Ab initio first-principle calculations, including dispersion correction, were carried out to
investigate Ni (Pd)-decorated graphene for its application as methanol storage materials …

We investigated geometric and electronic properties of pristine and Be 2 O 2-decorated
carbon nanocones (CNCs) in the presence and absence of an H 2 S molecule using density …

With the proliferation of electronic devices, the world will need to double its energy supply by
2050. This book addresses this challenge and discusses synthesis and characterization of …

The electronic and optical properties of He adsorption on boron nitride (BN) monolayer
without and with Sc doped have been studied using the first principles calculations. All …

The aim of this work is to better understand the interaction between the confined dihydrogen
molecule and armchair (2, 2),(3, 3)(4, 4),(5, 5), and (6, 6) single‐walled carbon nanotubes …

Encapsulating sulfur in single-walled carbon nanotubes (S@ SWCNTs) produces a
composite material hitherto unexplored for hydrogen storage. Interactions between sulfur …

Abstract DFT/B3LYP and CAM-B3LYP/6-311G (d, p) calculations have been performed to
study a H 2 molecule inside boron-nitrogen nanotubes (BNNT)(2, 2),(3, 3),(4, 4) and (5, 5). H …

Using ab initio calculations we investigated the hydrogen storage in single-walled carbon
nanotubes (SWNT). We present the calculated nuclear quadrupole coupling constants …

Using density functional calculations, we have investigated the adsorption of a H 2 S
molecule on the pristine and Si-doped BeO nanotubes (BeONT). It was found that the H 2 S …