Using quantum mechanics we examined critical steps in the growth of single-walled carbon nanotubes (SWCN) for Ni, Co, Pt, Cu, Cr, Fe, Mo, Rh, Pd, and their combinations. This suggests a two-stage mechanism consisting of nucleation of nanotube growth (determining the number of SWCN) and growth with defect repair (determining the length of SWCN) and suggests simple computational tests for efficac...

Interactions of Ni and V with benzene (Bz)-molecules are investigated using ab initio methods and tight-binding molecular dynamics (TBMD) simulations. The differences in the behavior for Ni and V is found to be consistent with their similar contrasting bonding behavior found in interactions with graphite, C60 and carbon nanotubes. 2001 Elsevier Science B.V. All rights reserved. The interactions...

Functionalized single-wall carbon nanotubes (f-SWCN) are dispersed in chitosan films by self-assembly of both components aqueous media. This form is a promising nanofiller to achieve nanocomposites with refined thermal, mechanical and surface features. In this study, we investigated the influence functionalized concentration on resulting properties structures. molecular scale polymeric matrix d...

The effective parameters of (5, 0) and (5, 5) single-wall carbon nanotubes during the interaction with carbon dioxide as sensors are determined. The interaction of carbon dioxide  molecules with internal and external walls of the nanotubes is studied using Gaussian 03 coding by density functional theory (DFT) at the B3LYP/6-311G level of theory. CO2 rotation around tube axles vertically and par...

It is well established that a special class of spatially localized modes can be generated at surfaces. Such surface states have been studied in many branches of physics, including electrons in crystals, surface phonons, surface polaritons, and optical surface modes in waveguide arrays. However, a direct observation of highly localized excitations at the atomic level is rather difficult. For exa...