Functionalization of single-walled (n,0) carbon and boron nitride nanotubes by carbonyl derivatives (n = 5, 6): a DFT study

Heteroepitaxial Growth of Single-Walled Carbon Nanotubes from Boron Nitride

The growth of single-walled carbon nanotubes (SWCNTs) with predefined structure is of great importance for both fundamental research and their practical applications. Traditionally, SWCNTs are grown from a metal catalyst with a vapor-liquid-solid mechanism, where the catalyst is in liquid state with fluctuating structures, and it is intrinsically unfavorable for the structure control of SWCNTs....

Vibroelectronic Properties of Functionalized Single- Walled Carbon Nanotubes and Double-walled Boron Nitride Nanotubes

Functionalization of the Single-walled Carbon Nanotubes by Sulfur Dioxide and Electric Field Effect, a Theoretical Study on the Mechanism

In this study, kinetics and mechanism of the sulfur dioxide adsorption on the single-walled carbon nanotubes (CNT) are investigated. Three single-walled carbon nanotubes, including the armchair (6,6), chiral (6,5) and zigzag (6,0) CNTs were chosen as the models and the different orientations of SO2 molecule relative to the CNT axis were considered. The B3LYP functional within the 6-3...

A DFT study of interaction of folic acid drug on functionalized single-walled Carbon Nanotubes

In this work, the structural and electronic properties of folic acid molecule on functionalized (7,0)zigzag single-walled carbon nanotube was studied in gas phase on the basis of density functionaltheory (DFT). Furthermore, covalent interaction of folic acid with single-walled carbon nanotube wasinvestigated and its quantum molecular descriptors and binding energies were calculated. The DFTB3LY...

Multiple functionalization of single-walled carbon nanotubes by dip coating.

Single walled carbon nanotubes were functionalized with different functionalities by simple dip coating. This fast and reproducible procedure was realized with nanotube coated electrodes for the construction of polyvalent biosensors. Three different pyrene derivatives were attached to the nanotube sidewalls by π-stacking interactions in a one-step reaction.