A theoretical and experimental study on manipulating the structure and properties of carbon nanotubes using substitutional dopants

Sumpter, Bobby G.; Huang, Jingsong; Meunier, Vincent; Romo-Herrera, J. M.; Cruz‐Silva, Eduardo; Terrones, Humberto; Terrones, Mauricio

doi:10.1002/qua.21893

Cited by 75 publications

(66 citation statements)

References 70 publications

(99 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The iron content in Fe@N-C-600 was measured to be 0.4 wt% by XPS. Fe@N-C-800 and Fe@N-C-900 display the characteristic bamboo-like morphology of CNTs (Figure 2c-f), which was attributed to the presence of pentagon structures in the graphite network due to nitrogen doping [45]. Iron nanoparticles are observed to be encapsulated in the CNTs.…”

Section: Resultsmentioning

confidence: 93%

High-density iron nanoparticles encapsulated within nitrogen-doped carbon nanoshell as efficient oxygen electrocatalyst for zinc–air battery

et al. 2015

View full text Add to dashboard Cite

Section: Resultsmentioning

confidence: 93%

High-density iron nanoparticles encapsulated within nitrogen-doped carbon nanoshell as efficient oxygen electrocatalyst for zinc–air battery

et al. 2015

View full text Add to dashboard Cite

“…These authors also found that pyridine-type defects promote localized states near the valence-band, and acts as an acceptor. Other studies, performed by Sumpter et al 18 have demonstrated the possibility of controlling the nanotube growth by adding nitrogen, phosphorus, and sulfur atoms in small concentrations. Subsequent studies on the adsorption of metal atoms or molecules on graphite, 19 graphene, 20 and nanotubes 21 together with defects and nitrogen as a dopant, have been reported, as well as the influence of the nitrogen atoms on the radial breathing mode in carbon nanotubes.…”

Section: Introductionmentioning

confidence: 97%

Doping (10, 0)-Semiconductor Nanotubes with Nitrogen and Vacancy Defects

Gracia‐Espino¹,

López–Urías²,

Terrones³

et al. 2011

Mat Express

View full text Add to dashboard Cite

The electronic properties of (10, 0)-semiconducting single-walled carbon nanotubes (SWCNTs) containing structural defects such as vacancies (single and di-vacancies), and pyridinic Nitrogen atoms, are investigated using first-principles density functional theory. The band structure, electronic band gap, formation energy, structural relaxation, and HOMO-LUMO wave functions, were systematically calculated using various combinations of vacancies and nitrogen concentrations. It is found that depending on the concentration and location of Nitrogen atoms with respect to the vacancy-sites, semiconducting (10, 0)-SWCNTs could become metallic. After relaxation, di-vacancies, with pyridine-like Nitrogen atoms, undergo a reconstruction so as to form pentagonal and octagonal rings in which Nitrogen behaves as a substitutional atom (not pyridinic) within the graphitic lattice. Interestingly, some Nitrogen doped configurations exhibit a p-type doping characteristics. The possibility of having p-n junctions in SWCNTs by doping with just one element as dopant is also discussed.

show abstract

“…10 Sumpter and co-workers 11,12 have studied the growth of N-CNTs by means of experiment and density-functional theory (DFT) calculations. They found that nitrogen atoms are prone to localize at two-coordinated sites or as dangling C−N bonds.…”

Section: Introductionmentioning

confidence: 99%

Initial Stages of Growth of Nitrogen-Doped Single-Walled Carbon Nanotubes

Taubert

Laasonen

2012

J. Phys. Chem. C

View full text Add to dashboard Cite

The dynamics of carbon and nitrogen atoms on the Fe 55 nanoparticle is investigated by means of molecular dynamics simulations at the density-functional tight-binding level. A time range of at most 0.4 ns is covered in the molecular dynamics simulations. Different degrees of adatom coverage are considered. Nitrogen and carbon atoms express different dynamics. Adsorbed monomers and large fragments are rather immobile whereas dimers and trimers move fast. Nitrogen-containing fragments are less strongly bound to the iron cluster and are therefore more mobile than carbon-only fragments with equal amount of atoms. On the iron nanoparticle surface, five-membered rings are formed first and then six-membered rings. The present simulations provide insight into the atomistic mechanisms involved in the nanocatalyzed synthesis of nitrogendoped carbon nanotubes. The tendency of nitrogen atoms as parts of carbon fragments to repel the iron surface is confirmed by performing short molecular dynamics simulations at the density-functional theory level.

show abstract

A theoretical and experimental study on manipulating the structure and properties of carbon nanotubes using substitutional dopants

Cited by 75 publications

References 70 publications

High-density iron nanoparticles encapsulated within nitrogen-doped carbon nanoshell as efficient oxygen electrocatalyst for zinc–air battery

High-density iron nanoparticles encapsulated within nitrogen-doped carbon nanoshell as efficient oxygen electrocatalyst for zinc–air battery

Doping (10, 0)-Semiconductor Nanotubes with Nitrogen and Vacancy Defects

Initial Stages of Growth of Nitrogen-Doped Single-Walled Carbon Nanotubes

Contact Info

Product

Resources

About