Stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (CNTs) complexes in water were studied using density functional theory (DFT) calculations. Two attachments namely the sidewall- and tip-attachments are considered for the model constructions. Calculations of the total electronic energy (Et) and ...

Black phosphorus (BP), a new two-dimensional material, has been the focus of scientists' attention. BP nanotubes have potential in the field of optoelectronics due to their low-dimensional effects. In this work, the bending strain energy, electronic structure, and optical properties of BP nanotubes were investigated by using the first-principles method based on density functional theory. The re...

We explore the possibility and potential benefit of rolling a ${\mathrm{Si}}_{2}\mathrm{BN}$ sheet into single-walled nanotubes (NTs). Using density functional theory (DFT), we consider both structural stability impact on nature chemical bonding conduction. The structure is similar to carbon NTs hexagonal boron-nitride (hBN) armchair zigzag configurations with varying diameters. these confirmed...

The physical adsorption of hydrogen sulfide and carbon dioxide gases on the zigzag (5,0) carbon nanotubes doped with nitrogen was investigated through the application of B3LYP/6-31G* at the level of theory on Gaussian 03 software. A variety of stable and high abundance structures of nitrogen doped carbon nanotubes were considered in order to study the interaction between the mentioned gases in ...

The behavior and electronic structure of the carbon boron nitride nanotubes that interact with iron atom were studied using Lennard–Jones potential hybrid discrete-continuum approach. iron-filled explored by means classical applied mathematics in order to develop an understanding underlying mechanisms encapsulation metal atoms inside nanotubes. Herein, we examined suction energy then equilibriu...

Plane-wave density functional theory has been used to study oxygen adsorption on graphene, graphite, and (12,0) zigzag single-walled carbon nanotubes with without Stone–Wales (SW) single-vacancy (SV) defects understand the role of carbonaceous material reactivity. Atomic leads formation an epoxide defect-free graphene graphite ether exterior wall SW-defected materials. O2 chemisorption is endot...

We report in situ environmental transmission electron microscope observations of the nucleation and growth of multi-wall and single-wall carbon nanotubes formed by the catalytic decomposition of acetylene (C2H2) on Ni/SiO2 catalyst. The growth rate, structure and morphology of the carbon nanotubes formed depended upon reaction temperature and pressure. Under 20-100 mTorr of gas pressures at 480...