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Surface effects and quantum confinement in nanosized GaN clusters: Theoretical predictions
Department of Physics, Uppsala University, Box 518, SE-751 20 Uppsala, Sweden.
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Physical Chemistry .ORCID iD: 0000-0002-5341-2637
2008 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, 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. © 2008 American Chemical Society.

Place, publisher, year, edition, pages
2008. Vol. 112, no 35, 13516-13523 p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-50242DOI: 10.1021/jp8048179OAI: diva2:271138
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2015-03-09

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