Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Encapsulation of small fullerenes into nitrogenated holey nanotubes: a density functional theory study
Stockholm University, Faculty of Science, Department of Physics.
Number of Authors: 32019 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 117, no 6, p. 776-783Article in journal (Refereed) Published
Abstract [en]

Encapsulation of fullerene into nanotubes based on a C2N sheet, known as nitrogenated holey graphene, was investigated using density functional theory. The structural and electronic properties of these carbon hybrid materials, consisting of nitrogenated holey nanotubes and a small C-20 fullerene, were studied. The formation energies showed that encapsulation of the fullerene into the nitrogenated holey nanotube is an exothermic process. To characterise the electronic properties, the electronic band structure and density of states of armchair and zigzag nitrogenated holey nanotubes were calculated. Filling these nanotubes with the C-20 fullerene resulted in a p-type semiconducting character. The energy band gap of the nitrogenated holey nanotubes decreased with fullerene encapsulation. The results are indicative of the possibility of band gap engineering by encapsulation of small fullerenes into nitrogenated holey nanotubes. [GRAPHICS] .

Place, publisher, year, edition, pages
2019. Vol. 117, no 6, p. 776-783
Keywords [en]
Nitrogenated holey graphene, small fullerene, encapsulation, electronic properties, density functional theory
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-166658DOI: 10.1080/00268976.2018.1542163ISI: 000458524300010OAI: oai:DiVA.org:su-166658DiVA, id: diva2:1294387
Available from: 2019-03-07 Created: 2019-03-07 Last updated: 2019-03-07Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full text

Search in DiVA

By author/editor
Odelius, Michael
By organisation
Department of Physics
In the same journal
Molecular Physics
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 5 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf