Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes

Abstract

The rich chemistry of single-walled carbon nanotubes (SWCNTs) is enhanced by substitutional doping, a process in which a single atom of the nanotube sidewall is replaced by a heteroatom. These so-called heteroatom-substituted SWCNTs (HSWCNTs) exhibit unique chemical and physical properties not observed in their corresponding undoped congeners. Herein, we present theoretical studies of both main group element and transition metal-doped HSWCNTs. Within density functional theory (DFT), we discuss mechanistic details of their proposed synthesis from vacancy-defected SWCNTs and describe their geometric and electronic properties. Additionally, we propose applications for these nanomaterials in nanosensing, nanoelectronics, and nanocatalysis.

DFT study of H2 adsorption on Pd-decorated single walled carbon nanotubes with C-vacancies

“…The obtained Pd/SWCNT-V(k) geometry is very similar to that achieved by Yeung et al [24], where CePd bond lengths of 2.066, 2.009, 2.009 Å are reported. Comparing Tables 1 and 2 it can be seen that this structure is w4 eV more favorable than the preferential Pd/SWCNT system without vacancies.…”

Ru-Doped Single Walled Carbon Nanotubes as Sensors for SO2 and H2S Detection

“…Modification of the surface of SWNTs via metal doping has been shown to be an efficient strategy to improve the adsorption of gaseous molecules [36][37][38][39]. A variety of transition metal doped SWNTs have been modelled theoretically to increase the efficacy of NH 3 and NO 2 molecules [36][37][38][39][40][41]. Though there are many studies focusing on the capture of nitrogen-containing pollutants by metal-doped nanotubes, a few studies have considered the adsorption of sulfur-containing pollutants.…”

Doping the armchair single-walled carbon nanotubes by silicon substitutions: A density functional theory study

“…Among them, the substitutionally doped CNTs, in which one or more carbon atoms of the tubes are substituted by heteroatoms, have especially caught the eyes of the researchers recently. The doped CNTs exhibit unique structural, electronic and elastic properties due to the existence of the heteroatoms, which are considerably different from those of the pristine tubes [7][8][9][10].…”