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Issue 14, 2008
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Structure, optical properties and defects in nitride (III–V) nanoscale cage clusters

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Density Functional Theory calculations are reported on cage structured BN, AlN, GaN and InN sub- and low nanosize stoichiometric clusters, including two octahedral families of Td and Th symmetry. The structures and energetics are determined, and we observe that BN clusters in particular show high stability with respect to the bulk phase. The cluster formation energy is demonstrated to include a constant term that we attribute to the curvature energy and the formation of six tetragonal defects. The (BN)60 onion double-bubble structure was found to be particularly unstable. In contrast, similar or greater stability was found for double and single shell cages for the other nitrides. The optical absorption spectra have been first characterised by the one-electron Kohn–Sham orbital energies for all compounds, after which we concentrated on BN where we employed a recently developed Time Dependent Density Functional Theory approach. The one-electron band gaps do not show a strong and consistent size dependency, in disagreement with the predictions of quantum confinement theory. The density of excited bound states and absorption spectrum have been calculated for four smallest BN clusters within the first ionisation potential cut-off energy. The relative stability of different BN clusters has been further explored by studying principal point defects and their complexes including topological B–N bond rotational defects, vacancies, antisites and interstititials. The latter have the lowest energy of formation.

Graphical abstract: Structure, optical properties and defects in nitride (III–V) nanoscale cage clusters

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Publication details

The article was received on 02 Jan 2008, accepted on 05 Feb 2008 and first published on 27 Feb 2008

Article type: Paper
DOI: 10.1039/B719838H
Citation: Phys. Chem. Chem. Phys., 2008,10, 1944-1959
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    Structure, optical properties and defects in nitride (III–V) nanoscale cage clusters

    S. A. Shevlin, Z. X. Guo, H. J. J. van Dam, P. Sherwood, C. R. A. Catlow, A. A. Sokol and S. M. Woodley, Phys. Chem. Chem. Phys., 2008, 10, 1944
    DOI: 10.1039/B719838H

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