The Activation of Methane on Ru, Rh, and Pd Decorated Carbon Nanotube and Boron Nitride Nanotube: A DFT Study

Carbon nanotube and boron nitride nanotube hostedC60â•fiV nanopeapods

Theoretical study of 2,3,7,8-tetrachlorodibenzo-para-dioxine removal by boron nitride-nanotube (BNNT): QSAR, IR-DFT

The study examined corrosion inhibition of corrosion inhibition of 5-methyl-2H-imidazol-4-carboxaldehyde and 1H-Indole-3-carboxaldehyde on mild steel in acidic medium using weight loss and Density Functional Theory (DFT) methods. DFT calculations were carried out at B3LYP/6-31+G** level of theory in aqueous medium on the molecular structures to describe electronic parameters. The values of ther...

Boron Nitride Nanotube Peapods

We demonstrate that boron nitride (BN) nanotubes can be filled "peapod" fashion with C60 molecules. Filling small-diameter BN nanotubes results in a linear chain of C60 molecules in the interior, while filling large diameter BN nanotubes leads to nanorods of crystalline C60 in the interior. Electron beam damage can be used to fuse the encapsulated C60 molecules into carbon nanotubes, leading to...

Tuning the electronic properties of boron nitride nanotube by mechanical uni-axial deformation: a DFT study

The effect of uni-axial strain on the electronic properties of (8,0) zigzag and (5,5) armchair boron nitride nanotubes (BNNT) is addressed by density functional theory calculation. The stress-strain profiles indicate that these two BNNTS of differing types display very similar mechanical properties, but there are variations in HOMO-LUMO gaps at different strains, indicating that the electronic ...

A Theoretical Study on Interaction between Nitrobenzene and Carbon Nanotube (A DFT approach)

The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. Formation energies of compounds,charges, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular'orbital (LUMO) and the HOMO-LUMO ba...