Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculations

First-principles calculations for nitrogen-containing single-walled carbon nanotubes

We present calculations for possible configurations of nitrogen-containing single-walled carbon nanotubes and their electronic properties obtained with the ab initio tight-binding FIREBALL method. It is found that nitrogen atoms can be energetically incorporated into the carbon network in three forms: Substitution, substitution with formation of a vacancy structure, and chemical adsorption. The...

Dissociative adsorption of O2 on negatively charged nitrogen-doped single-walled carbon nanotubes: first-principles calculations

Spin unrestricted density functional theory (DFT) calculations have been used to investigate the molecular and dissociative adsorption of O2 on achiral substitutional nitrogen-doped single-walled carbon nanotubes (N-SWNTs) with and without additional charges. Adsorption (dissociation) of O2 on the charged tubes is quite complex. The N-SWNTs with an additional electron with different orientation...

Single - Walled 4 . Single - Walled Carbon Nanotubes

Single-walled carbon nanotubes (SWCNTs) are hollow, long cylinders with extremely large aspect ratios, made of one atomic sheet of carbon atoms in a honeycomb lattice. They possess extraordinary thermal, mechanical, and electrical properties and are considered as one of the most promising nanomaterials for applications and basic research. This chapter describes the structural, electronic, vibra...

Selective Separation of Single-Walled Carbon Nanotubes in Solution

SWCNT can be conceptualized by wrapping a one-atomic-layer thick graphene into a hollow cylinder. As shown in Figure 1, the wrapping way is represented by the chiral vector (n, m), which denote the number of unit vectors along two directions in the crystal lattice of graphene sheet.1 Because of the symmetry and unique electronic structure of graphene, the structures of SWCNTs strongly affect th...

Molecular photodesorption from single-walled carbon nanotubes