uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • 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
Surface effects and quantum confinement in nanosized GaN clusters: Theoretical predictions
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
2008 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 112, no 35, 13516-13523 p.Article in journal (Refereed) Published
Abstract [en]

The structure and the electronic properties of stoichiometric (GaN)(n) clusters (with 6 < ;= n < ;= 48) were investigated by means of quantum-chemical hybrid density functional theory (DFT) using the B3LYP functional. Particular emphasis was put on the investigation of the evolution of the physical properties of the clusters as a function of their size. Two types of model clusters were studied. Cage-type structures were found to be the most stable for smaller cluster sizes, whereas for larger sizes conformations cut out from the GaN wurtzite crystal were favorable. The study of the electronic structure shows that the energy gap of the clusters tends to become larger as the dimensions of the clusters increase. The vertical electronic absorption energies were calculated by means of time-dependent (TD) DFT. For such small clusters, probably due to the predominant amount of surface atoms, well-defined quantum confinement effects, as commonly observed in crystalline quantum dots, are not apparent.

Place, publisher, year, edition, pages
2008. Vol. 112, no 35, 13516-13523 p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-109080DOI: 10.1021/jp8048179ISI: 000258800700037OAI: oai:DiVA.org:uu-109080DiVA: diva2:248809
Available from: 2009-10-09 Created: 2009-10-09 Last updated: 2017-12-13Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Brena, Barbara

Search in DiVA

By author/editor
Brena, Barbara
By organisation
Department of Physics
In the same journal
The Journal of Physical Chemistry C
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 403 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • 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