Molecular Dynamics Investigation of The Elastic Constants and Moduli of Single Walled Carbon Nanotubes

investigation of the electronic properties of carbon and iii-v nanotubes

boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...

Molecular Dynamics of Nucleation Process of Single-Walled Carbon Nanotubes

Interaction between catalytic metals and carbon atoms on formation process of SWNTs are studied by the home-made multi-body potentials base on density functional theory calculations of small metal-carbon binary clusters. The Co cluster has a partially crystal structure where metal atoms are regularly allocated and embedded in the hexagonal carbon network. On the other hand, carbon atoms cover t...

Molecular Dynamics in Formation Process of Single-Walled Carbon Nanotubes

The mechanism in the nucleation and formation of single-walled carbon nanotubes (SWNTs) was investigated using molecular dynamics simulations. When initial state was chosen so that carbon and nickel atoms were randomly distributed in a simulation domain, the formation of random cage structure made up of carbon atoms, which had a few nickel atoms inside it, was observed at the time of 6 ns. The ...

The investigation of interaction between Cyclophosphamide and single walled Carbon Nanotubes with DFT and NBO

The molecular structure of Cyclophosphamide (N, N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide is the anti cancer drug and used to treat cancer and immune diseases) and SWCNTswere calculated by the B3LYP density functional model with 6-311G* basis set with Gaussian 09program. The nanotube used in this study, includes 120 C atoms (5, 5) type. The NBO analysisshowed there is a hyperco...

Theoretical Investigation of the Effect of (8,0) Single-walled Carbon Nanotubes on Acidity of Aliphatic Alcohols

ONIOM calculation is carried out to estimate the acidity of five aliphatic alcohols before and after adsorbing on the tip of (8,0) single-walled carbon nanotube. The ONIOM method is performed using a combination of density functional theory and AM1 semiemperical method for alcohols and their corresponding conjugated bases. Deprotonation Gibbs free energies of alcohols are calculated and compare...

Molecular photodesorption from single-walled carbon nanotubes